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Summary Geometry Related PDB entries

K9O

Summary

Name:	4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide
Formula:	C21 H20 Cl N5 O
Formal charge:	0
Formula weight:	393.869 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-chloranyl-2-(2-methylpropyl)-~{N}-(2-phenyl-3~{H}-benzimidazol-5-yl)pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26)
InChIKey	InChI	1.03	WUTXTLLQXHZSAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
SMILES	CACTVS	3.385	CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4

222415

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