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Summary Geometry Related PDB entries

LWJ

Summary

Name:	[5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone
Formula:	C20 H16 N6 O
Formal charge:	0
Formula weight:	356.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4-yl](1H-indol-2-yl)methanone
OpenEye OEToolkits	1.7.6	[5-azanyl-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(N)n(nc1)c3cc2nc(nc2cc3)C)c5cc4ccccc4n5
InChI	InChI	1.03	InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)
InChIKey	InChI	1.03	BEMNJULZEQTDJY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4
SMILES	CACTVS	3.385	Cc1[nH]c2cc(ccc2n1)n3ncc(c3N)C(=O)c4[nH]c5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1[nH]c2cc(ccc2n1)n3c(c(cn3)C(=O)c4cc5ccccc5[nH]4)N

225946

數據於2024-10-09公開中

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