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Summary Geometry Related PDB entries

A1BGU

Summary

Name:	N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
Formula:	C15 H18 N6 O
Formal charge:	0
Formula weight:	298.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-(1-methylpyrazol-4-yl)-2-(propan-2-ylamino)-3~{H}-benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1cn(C)nc1)c1ccc2nc(NC(C)C)[NH]c2c1
InChI	InChI	1.06	InChI=1S/C15H18N6O/c1-9(2)17-15-19-12-5-4-10(6-13(12)20-15)14(22)18-11-7-16-21(3)8-11/h4-9H,1-3H3,(H,18,22)(H2,17,19,20)
InChIKey	InChI	1.06	UAGMAIDGXYXCSZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(C)c3
SMILES	CACTVS	3.385	CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(c3)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(c3)C

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