BioLiP

PDB

BioLiP

PDB CCD ID:

QLV

Number of entries in BioLiP:

Chemical formula:

C15 H20 F2 N2 O3 S

InChI:

InChI=1S/C15H20F2N2O3S/c1-22-14-12(9-13(10-18-14)19-23(2,20)21)4-3-11-5-7-15(16,17)8-6-11/h3-4,9-11,19H,5-8H2,1-2H3/b4-3+

InChIKey:

KJXYCXXAVTYSCU-ONEGZZNKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F)CC2
ACDLabs 12.01	c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(F)F)c2)NS(C)(=O)=O
OpenEye OEToolkits 2.0.7	COc1c(cc(cn1)NS(=O)(=O)C)C=CC2CCC(CC2)(F)F
CACTVS 3.385	COc1ncc(N[S](C)(=O)=O)cc1C=CC2CCC(F)(F)CC2
OpenEye OEToolkits 2.0.7	COc1c(cc(cn1)NS(=O)(=O)C)/C=C/C2CCC(CC2)(F)F

Name:

N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide

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).