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Summary Geometry Related PDB entries

YMT

Summary

Name:	(6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid
Formula:	C22 H17 Cl N2 O2
Formal charge:	0
Formula weight:	376.836 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid
OpenEye OEToolkits	2.0.7	6-(2-chloranyl-4-methyl-phenyl)-2-(phenylmethyl)indazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1)c1ccc(C)cc1Cl
InChI	InChI	1.06	InChI=1S/C22H17ClN2O2/c1-14-7-8-17(20(23)9-14)16-10-18(22(26)27)19-13-25(24-21(19)11-16)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,26,27)
InChIKey	InChI	1.06	DUZNKLSIWRLVOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3cn(nc3c2)Cc4ccccc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3cn(nc3c2)Cc4ccccc4)C(=O)O

222415

PDB entries from 2024-07-10

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