BioLiP

PDB

BioLiP

PDB CCD ID:

577

Number of entries in BioLiP:

Chemical formula:

C21 H16 F N3 O S

InChI:

InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/f/h25H

InChIKey:

CDMGBJANTYXAIV-LNNLXFCOCS

SMILES:

Software	SMILES
CACTVS 3.341	C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
CACTVS 3.341	C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.5.0	CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
ACDLabs 10.04	Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4

Name:

4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H-IMIDAZOL-4-YL]-PYRIDINE;
SB202190

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).