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Summary Geometry Related PDB entries

JQC

Summary

Name:	4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
Formula:	C20 H18 Cl N5 O
Formal charge:	0
Formula weight:	379.843 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	2.0.7	4-chloranyl-~{N}-[2-(3,5-dimethylphenyl)-1~{H}-benzimidazol-5-yl]-2-methyl-pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc2[NH]c(nc2c1)c1cc(C)cc(C)c1)c1c(Cl)cnn1C
InChI	InChI	1.03	InChI=1S/C20H18ClN5O/c1-11-6-12(2)8-13(7-11)19-24-16-5-4-14(9-17(16)25-19)23-20(27)18-15(21)10-22-26(18)3/h4-10H,1-3H3,(H,23,27)(H,24,25)
InChIKey	InChI	1.03	RNLFENJAPRXOBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc(C)cc(C)c4
SMILES	CACTVS	3.385	Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc(C)cc(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)c2[nH]c3ccc(cc3n2)NC(=O)c4c(cnn4C)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)c2[nH]c3ccc(cc3n2)NC(=O)c4c(cnn4C)Cl)C

223532

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