BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1V

Number of entries in BioLiP:

Chemical formula:

C17 H16 F6 N2 O

InChI:

InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1

InChIKey:

XEEQGYMUWCZPDN-DOMZBBRYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCCN3)O
CACTVS 3.385	O[C@H]([C@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
CACTVS 3.385	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@@H]([C@H]3CCCCN3)O
ACDLabs 12.01	OC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C1CCCCN1

Name:

(11S,12R)-Mefloquine;
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol

ChEMBL:

CHEMBL172

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).