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Summary Geometry Related PDB entries

1VO

Summary

Name:	7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:	C20 H17 N7 S
Formal charge:	0
Formula weight:	387.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
OpenEye OEToolkits	1.7.6	7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)benzimidazol-1-yl]quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5
InChI	InChI	1.03	InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
InChIKey	InChI	1.03	LTVJIDPPWFXVJV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5
SMILES	CACTVS	3.385	Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N

225946

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