BioLiP

PDB

BioLiP

PDB CCD ID:

ZD5

Number of entries in BioLiP:

Chemical formula:

C16 H18 F3 N3 O

InChI:

InChI=1S/C16H18F3N3O/c1-10-2-3-13-12(6-10)14(7-15(21-13)16(17,18)19)22-5-4-20-11(8-22)9-23/h2-3,6-7,11,20,23H,4-5,8-9H2,1H3/t11-/m1/s1

InChIKey:

BWADWGMLGZVJNC-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN[C@H](C3)CO
ACDLabs 12.01	FC(F)(F)c1cc(c2cc(C)ccc2n1)N1CC(NCC1)CO
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNC(C3)CO
CACTVS 3.385	Cc1ccc2nc(cc(N3CCN[CH](CO)C3)c2c1)C(F)(F)F
CACTVS 3.385	Cc1ccc2nc(cc(N3CCN[C@@H](CO)C3)c2c1)C(F)(F)F

Name:

{(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol

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).