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Summary Geometry Related PDB entries

K3F

Summary

Name:	4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide
Formula:	C18 H14 Cl N5 O
Formal charge:	0
Formula weight:	351.79 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccc2[NH]c(nc2c1)c1ccccc1)c1c(Cl)cnn1C
InChI	InChI	1.03	InChI=1S/C18H14ClN5O/c1-24-16(13(19)10-20-24)18(25)21-12-7-8-14-15(9-12)23-17(22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)(H,22,23)
InChIKey	InChI	1.03	JRYUEVSLSDUBAD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
SMILES	CACTVS	3.385	Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

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PDB entries from 2024-07-17

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