BioLiP

PDB

BioLiP

PDB CCD ID:

6ND

Number of entries in BioLiP:

Chemical formula:

C18 H17 F2 N5 O3 S2

InChI:

InChI=1S/C18H17F2N5O3S2/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/h3-6,8,24H,7,9H2,1-2H3,(H,23,26)

InChIKey:

GZXSPNTWOSSNMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2)cn1
ACDLabs 12.01	c2(c(nc(C(NCc1cnc(s1)C)=O)cn2)C)CNS(c3cc(c(F)cc3)F)(=O)=O
OpenEye OEToolkits 2.0.4	Cc1c(ncc(n1)C(=O)NCc2cnc(s2)C)CNS(=O)(=O)c3ccc(c(c3)F)F

Name:

5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

ChEMBL:

CHEMBL4071767

ZINC:

ZINC000584904709

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).