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Summary Geometry Related PDB entries

A1B9G

Summary

Name:	6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide
Formula:	C17 H15 Cl N4 O2
Formal charge:	0
Formula weight:	342.78 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide
OpenEye OEToolkits	3.1.0.0	6-chloranyl-~{N}-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1~{H}-indazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(c2cn[NH]c2c1)C(=O)Nc1ccc2OCCNCc2c1
InChI	InChI	1.06	InChI=1S/C17H15ClN4O2/c18-11-6-13(14-9-20-22-15(14)7-11)17(23)21-12-1-2-16-10(5-12)8-19-3-4-24-16/h1-2,5-7,9,19H,3-4,8H2,(H,20,22)(H,21,23)
InChIKey	InChI	1.06	NDKXPXSHGRTVLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c3
SMILES	CACTVS	3.385	Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNCCO2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNCCO2

251801

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