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Summary Geometry Related PDB entries

KA9

Summary

Name:	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
Formula:	C20 H19 N5 O S
Formal charge:	0
Formula weight:	377.463 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19N5OS/c1-24-16-9-8-15(10-17(16)25(2)20(24)26)23-18-11-19(22-13-21-18)27-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)
InChIKey	InChI	1.06	UFPZSUZTGMULLK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)SCc4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)SCc4ccccc4

223790

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