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Summary Geometry Related PDB entries

A1B8S

Summary

Name:	(2P)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-1,2,4-triazol-1-yl)benzamide
Formula:	C17 H14 Cl N5 O
Formal charge:	0
Formula weight:	339.779 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2P)-5-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-2-(1H-1,2,4-triazol-1-yl)benzamide
OpenEye OEToolkits	3.1.0.0	5-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2-(1,2,4-triazol-1-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(c(cc1)n1cncn1)C(=O)Nc1cc2CNCc2cc1
InChI	InChI	1.06	InChI=1S/C17H14ClN5O/c18-13-2-4-16(23-10-20-9-21-23)15(6-13)17(24)22-14-3-1-11-7-19-8-12(11)5-14/h1-6,9-10,19H,7-8H2,(H,22,24)
InChIKey	InChI	1.06	LLQKJCZAMTUJAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(n2cncn2)c(c1)C(=O)Nc3ccc4CNCc4c3
SMILES	CACTVS	3.385	Clc1ccc(n2cncn2)c(c1)C(=O)Nc3ccc4CNCc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(=O)c3cc(ccc3n4cncn4)Cl)CNC2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(=O)c3cc(ccc3n4cncn4)Cl)CNC2

250835

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