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Summary Geometry Related PDB entries

67Q

Summary

Name:	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:	C18 H19 F2 N5 O3 S2
Formal charge:	0
Formula weight:	455.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
OpenEye OEToolkits	2.0.4	5-[[[3,4-bis(fluoranyl)phenyl]sulfonylamino]methyl]-6-methyl-~{N}-[(2-methyl-4~{H}-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O
InChI	InChI	1.03	InChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26)
InChIKey	InChI	1.03	HFAAVRVHIWBOKK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2
SMILES	CACTVS	3.385	CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F
SMILES	OpenEye OEToolkits	2.0.4	Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F

220113

PDB entries from 2024-05-22

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