BioLiP

PDB

BioLiP

PDB CCD ID:

A1JF2

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 N2 O2

InChI:

InChI=1S/C18H16F2N2O2/c19-13-5-6-14(15(20)8-13)17(23)10-21-9-12-7-11-3-1-2-4-16(11)22-18(12)24/h1-8,17,21,23H,9-10H2,(H,22,24)/t17-/m0/s1

InChIKey:

POJLSDJIUXVBDQ-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CNCc1cc2ccccc2nc1O)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(c(n2)O)CNCC(c3ccc(cc3F)F)O
CACTVS 3.385	O[C@@H](CNCc1cc2ccccc2nc1O)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(c(n2)O)CNC[C@@H](c3ccc(cc3F)F)O

Name:

3-[[[(2~{R})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-ethyl]amino]methyl]quinolin-2-ol

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).