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Summary Geometry Related PDB entries

A1BVR

Summary

Name:	5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile
Formula:	C19 H16 Br Cl N4 O
Formal charge:	0
Formula weight:	431.714 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile
OpenEye OEToolkits	3.1.0.0	5-(5-bromanyl-1-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1'-yl)-3-chloranyl-pyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(cnc1C#N)N1CCC2(CC1)C(=O)N(C)c1ccc(Br)cc12
InChI	InChI	1.06	InChI=1S/C19H16BrClN4O/c1-24-17-3-2-12(20)8-14(17)19(18(24)26)4-6-25(7-5-19)13-9-15(21)16(10-22)23-11-13/h2-3,8-9,11H,4-7H2,1H3
InChIKey	InChI	1.06	GOIPOWYRLKHJHX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)C2(CCN(CC2)c3cnc(C#N)c(Cl)c3)c4cc(Br)ccc14
SMILES	CACTVS	3.385	CN1C(=O)C2(CCN(CC2)c3cnc(C#N)c(Cl)c3)c4cc(Br)ccc14
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1c2ccc(cc2C3(C1=O)CCN(CC3)c4cc(c(nc4)C#N)Cl)Br
SMILES	OpenEye OEToolkits	3.1.0.0	CN1c2ccc(cc2C3(C1=O)CCN(CC3)c4cc(c(nc4)C#N)Cl)Br

236620

PDB entries from 2025-05-28

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