BioLiP

PDB

BioLiP

PDB CCD ID:

H3F

Number of entries in BioLiP:

Chemical formula:

C24 H28 F3 N3 O3

InChI:

InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m0/s1

InChIKey:

LBHLFPGPEGDCJG-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1c(c(cc2N[C@@H](C)CCCN)OC)Oc3cccc(c3)C(F)(F)F)OC
CACTVS 3.385	COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[C@@H](C)CCCN)c2n1
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1c(c(cc2NC(C)CCCN)OC)Oc3cccc(c3)C(F)(F)F)OC
CACTVS 3.385	COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[CH](C)CCCN)c2n1

Name:

Tafenoquine;
(4S)-N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

ZINC:

ZINC000009294040

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).