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Summary Geometry Related PDB entries

A1B82

Summary

Name:	6-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
Formula:	C16 H13 Cl N4 O
Formal charge:	0
Formula weight:	312.754 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	6-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(c2cc[NH]c2n1)C(=O)Nc1ccc2CNCc2c1
InChI	InChI	1.06	InChI=1S/C16H13ClN4O/c17-14-6-13(12-3-4-19-15(12)21-14)16(22)20-11-2-1-9-7-18-8-10(9)5-11/h1-6,18H,7-8H2,(H,19,21)(H,20,22)
InChIKey	InChI	1.06	RKXOVTZDXJDKEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(C(=O)Nc2ccc3CNCc3c2)c4cc[nH]c4n1
SMILES	CACTVS	3.385	Clc1cc(C(=O)Nc2ccc3CNCc3c2)c4cc[nH]c4n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(=O)c3cc(nc4c3cc[nH]4)Cl)CNC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(=O)c3cc(nc4c3cc[nH]4)Cl)CNC2

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