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Summary Geometry Related PDB entries

80H

Summary

Name:	~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-methyl-methanesulfonamide
Formula:	C19 H17 Cl F N7 O2 S
Formal charge:	0
Formula weight:	461.9 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-[[[2-(6-chloranyl-7-fluoranyl-1~{H}-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-~{N}-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-8-23-19)10-24-14-7-9-22-17(26-14)18-25-13-6-5-12(20)15(21)16(13)27-18/h3-9H,10H2,1-2H3,(H,25,27)(H,22,24,26)
InChIKey	InChI	1.06	WBFJDKLBAAHKIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4c(F)c(Cl)ccc4n3)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4c(F)c(Cl)ccc4n3)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4c(n3)ccc(c4F)Cl)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4c(n3)ccc(c4F)Cl)S(=O)(=O)C

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