BioLiP

PDB

BioLiP

PDB CCD ID:

FBQ

Number of entries in BioLiP:

Chemical formula:

C20 H18 F4 N2 O2 S

InChI:

InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)

InChIKey:

GPBGHVRNVGXPNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O
ACDLabs 10.04	FC(F)(F)C(O)(O)c1cccc(c1)CSCc2c(c3c(F)cccc3nc2C)N
CACTVS 3.341	Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F

Name:

1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL;
4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE

DrugBank:

DB07756

ZINC:

ZINC000003581327

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).