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Summary Geometry Related PDB entries

67R

Summary

Name:	5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:	C17 H15 Cl F N5 O3 S2
Formal charge:	0
Formula weight:	455.914 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
OpenEye OEToolkits	2.0.4	5-[[(3-chloranyl-4-fluoranyl-phenyl)sulfonylamino]methyl]-~{N}-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
InChI	InChI	1.03	InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
InChIKey	InChI	1.03	BRNKHERDLJYUNK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1
SMILES	CACTVS	3.385	Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F
SMILES	OpenEye OEToolkits	2.0.4	Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F

227344

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