Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
A1BA3
A1BA3
表記:N-(2-anilinoethyl)methanesulfonamide
組成式:C9 H14 N2 O2 S
SMILES:CS(=O)(=O)NCCNc1ccccc1
InChi:InChI=1S/C9H14N2O2S/c1-14(12,13)11-8-7-10-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3
定義日:2024-09-27
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:N-(2-anilinoethyl)methanesulfonamide
A1BCA
A1BCA
表記:(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
組成式:C13 H15 N3 O2
SMILES:O=C1NC(=O)NC21CCN(C2)Cc1ccccc1
InChi:InChI=1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)/t13-/m0/s1
定義日:2024-10-03
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
A1BCB
A1BCB
表記:ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
組成式:C13 H15 N O4
SMILES:O=C(OCC)C(C)N1c2ccccc2OCC1=O
InChi:InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1
定義日:2024-10-03
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
A1BDE
A1BDE
表記:N~6~-L-seryl-L-lysine
組成式:C9 H19 N3 O4
SMILES:O=C(NCCCCC(N)C(=O)O)C(N)CO
InChi:InChI=1S/C9H19N3O4/c10-6(9(15)16)3-1-2-4-12-8(14)7(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1
定義日:2024-10-15
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:N~6~-L-seryl-L-lysine
A1IY7
A1IY7
表記:5-(2~{H}-indazol-3-yl)-2-methyl-phenol
組成式:C14 H12 N2 O
SMILES:Cc1ccc(cc1O)c2[nH]nc3ccccc23
InChi:InChI=1S/C14H12N2O/c1-9-6-7-10(8-13(9)17)14-11-4-2-3-5-12(11)15-16-14/h2-8,17H,1H3,(H,15,16)
定義日:2025-01-22
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:5-(2~{H}-indazol-3-yl)-2-methyl-phenol
A1ICE
A1ICE
表記:4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid
組成式:C16 H15 N O4
SMILES:COc1ccccc1CON=Cc2ccc(cc2)C(O)=O
InChi:InChI=1S/C16H15NO4/c1-20-15-5-3-2-4-14(15)11-21-17-10-12-6-8-13(9-7-12)16(18)19/h2-10H,11H2,1H3,(H,18,19)/b17-10-
定義日:2024-05-23
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid
A1ICF
A1ICF
表記:2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid
組成式:C15 H12 Cl N O3
SMILES:OC(=O)c1ccccc1C=NOCc2ccccc2Cl
InChi:InChI=1S/C15H12ClNO3/c16-14-8-4-2-6-12(14)10-20-17-9-11-5-1-3-7-13(11)15(18)19/h1-9H,10H2,(H,18,19)/b17-9+
別名:(E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid
定義日:2024-05-23
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid
C3Y
C3Y
表記:S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
組成式:C5 H12 N2 O4 S
SMILES:O=C(O)C(N)CSC(O)(NO)C
InChi:InChI=1S/C5H12N2O4S/c1-5(10,7-11)12-2-3(6)4(8)9/h3,7,10-11H,2,6H2,1H3,(H,8,9)/t3-,5-/m0/s1
定義日:2007-04-02
最終更新日:2025-05-30
識別子（ID）:S-[(1S)-1-hydroxy-1-(hydroxyamino)ethyl]-L-cysteine
A1B7A
A1B7A
表記:(1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C30 H37 F3 I N5 O5 S
SMILES:FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(I)ccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C30H37F3IN5O5S/c1-28(2,3)22(38-27(44)30(31,32)33)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(34)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15+,17-,19+,20+,21+,22-/m1/s1
別名:TKB-280-5I
定義日:2025-03-28
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:(1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
A1B7B
A1B7B
表記:(1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C30 H37 Br F3 N5 O5 S
SMILES:FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(Br)ccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C30H37BrF3N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22-/m0/s1
別名:TKB-276-5Br
定義日:2025-03-28
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
A1B7C
A1B7C
表記:(1R,2S,5S)-N-{(1S,2S)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C30 H37 Cl F3 N5 O5 S
SMILES:FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(Cl)ccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C30H37ClF3N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1
別名:TKB-277-5Cl
定義日:2025-03-28
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
A1CAB
A1CAB
表記:(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
組成式:C5 H7 N O2
SMILES:O=C(O)C1CCC=N1
InChi:InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
定義日:2025-04-21
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
A1EKD
A1EKD
表記:2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid
組成式:C30 H18 F4 N6 O4 S2
SMILES:Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6
InChi:InChI=1S/C30H18F4N6O4S2/c1-11-21(26(41)39(37-11)29-35-24-17(33)7-13(31)9-19(24)45-29)23(15-5-3-4-6-16(15)28(43)44)22-12(2)38-40(27(22)42)30-36-25-18(34)8-14(32)10-20(25)46-30/h3-10,23,41-42H,1-2H3,(H,43,44)
定義日:2025-01-19
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid
A1IVC
A1IVC
表記:N4-(3-chloranyl-2-piperidin-1-yl-phenyl)-N1,N1-dimethyl-benzene-1,4-disulfonamide
組成式:C19 H24 Cl N3 O4 S2
SMILES:CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)c2N3CCCCC3
InChi:InChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3
定義日:2024-11-28
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:~{N}4-(3-chloranyl-2-piperidin-1-yl-phenyl)-~{N}1,~{N}1-dimethyl-benzene-1,4-disulfonamide
A1IVD
A1IVD
表記:N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
組成式:C22 H26 F3 N3 O4 S2
SMILES:CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24
InChi:InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3
定義日:2024-11-28
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:~{N},~{N}-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2~{H}-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide
A1IVZ
A1IVZ
表記:2-[2-oxidanylidene-2-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione
組成式:C22 H22 N2 O3
SMILES:C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
InChi:InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1
定義日:2024-12-05
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:2-[2-oxidanylidene-2-[(4~{R})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione
A1L7A
A1L7A
表記:(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid
組成式:C12 H8 F N O5
SMILES:OC(=O)[C]1(O)Oc2cc(F)ccc2N(CC#C)C1=O
InChi:InChI=1S/C12H8FNO5/c1-2-5-14-8-4-3-7(13)6-9(8)19-12(18,10(14)15)11(16)17/h1,3-4,6,18H,5H2,(H,16,17)/t12-/m1/s1
定義日:2025-01-07
最終更新日:2025-05-30
公開日:2025-06-04
識別子（ID）:(2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid
SXJ
SXJ
表記:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
組成式:C31 H43 N O4
SMILES:O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C
InChi:InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
定義日:2014-04-09
最終更新日:2025-05-29
公開日:2014-06-18
識別子（ID）:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
DXX
DXX
表記:METHYLMALONIC ACID
組成式:C4 H6 O4
SMILES:O=C(O)C(C(=O)O)C
InChi:InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
定義日:1999-08-26
最終更新日:2025-05-27
識別子（ID）:methylpropanedioic acid
OPF
OPF
表記:(2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
組成式:C21 H30 N2 O4
SMILES:CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
InChi:InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1
別名:N-enanthoyl-L-prolyl-L-phenylalanine
定義日:2019-10-08
最終更新日:2025-05-27
公開日:2020-09-30
識別子（ID）:(2~{S})-2-[[(2~{S})-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
ZWB
ZWB
表記:(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-bromanyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
組成式:C20 H30 Br N O4
SMILES:CC1(C)C[CH](Br)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12
InChi:InChI=1S/C20H30BrNO4/c1-10-13(6-15(24)12-5-17(25)22-18(12)26)20(4)9-11(21)8-19(2,3)16(20)7-14(10)23/h11-16,23-24H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,15-,16-,20+/m0/s1
定義日:2023-07-05
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-bromanyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
A1BHB
A1BHB
表記:N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide
組成式:C16 H15 N5 O
SMILES:O=C(Nc1cnn2CCNCc12)c1cccc2ncccc21
InChi:InChI=1S/C16H15N5O/c22-16(12-3-1-5-13-11(12)4-2-6-18-13)20-14-9-19-21-8-7-17-10-15(14)21/h1-6,9,17H,7-8,10H2,(H,20,22)
定義日:2024-11-11
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:N-[(8S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]quinoline-5-carboxamide
A1IUV
A1IUV
表記:6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one
組成式:C20 H19 N3 O2
SMILES:CN(C)CCNc1nc2cc(O)ccc2c3c4ccccc4C(=O)c13
InChi:InChI=1S/C20H19N3O2/c1-23(2)10-9-21-20-18-17(13-5-3-4-6-14(13)19(18)25)15-8-7-12(24)11-16(15)22-20/h3-8,11,24H,9-10H2,1-2H3,(H,21,22)
定義日:2024-11-21
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one
A1IVB
A1IVB
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C14 H22 N5 O7 P S
SMILES:CCCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C14H22N5O7PS/c1-2-3-4-28-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(26-13)5-25-27(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,16,17)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1
定義日:2024-11-28
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-butylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
A1IVH
A1IVH
表記:[5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]pentoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C19 H26 Cl N5 O6 P2
SMILES:CN(Cc1ccccc1)c2nc(Cl)nc3n(CCCCCO[P](O)(=O)C[P](O)(O)=O)cnc23
InChi:InChI=1S/C19H26ClN5O6P2/c1-24(12-15-8-4-2-5-9-15)17-16-18(23-19(20)22-17)25(13-21-16)10-6-3-7-11-31-33(29,30)14-32(26,27)28/h2,4-5,8-9,13H,3,6-7,10-12,14H2,1H3,(H,29,30)(H2,26,27,28)
定義日:2024-11-29
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:[5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]pentoxy-oxidanyl-phosphoryl]methylphosphonic acid

236963

件を2025-06-04に公開中

PDB statisticsPDBj update infoContact PDBjnumon
OSZAR »