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Summary Geometry Related PDB entries

IVJ

Summary

Name:	N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide
Formula:	C19 H15 Cl N6 O2
Formal charge:	0
Formula weight:	394.814 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1cccc(Cl)c1
InChI	InChI	1.03	InChI=1S/C19H15ClN6O2/c1-26-16(13(9-22-26)17(21)27)19(28)23-12-5-6-14-15(8-12)25-18(24-14)10-3-2-4-11(20)7-10/h2-9H,1H3,(H2,21,27)(H,23,28)(H,24,25)
InChIKey	InChI	1.03	KJAPBOGTURWSJN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cccc(Cl)c4
SMILES	CACTVS	3.385	Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cccc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N)C(=O)Nc2ccc3c(c2)nc([nH]3)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)N)C(=O)Nc2ccc3c(c2)nc([nH]3)c4cccc(c4)Cl

226262

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