BioLiP

PDB

BioLiP

PDB CCD ID:

IHX

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N4 O

InChI:

InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3

InChIKey:

QNCYYRHIUFGGJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c3cc1ncc(nc1c(c2cccc(O)c2)c3)N4CCN(C)CC4
CACTVS 3.341	CN1CCN(CC1)c2cnc3cc(cc(c4cccc(O)c4)c3n2)C(F)(F)F
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)c2cnc3cc(cc(c3n2)c4cccc(c4)O)C(F)(F)F

Name:

3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

ChEMBL:

CHEMBL462712

DrugBank:

DB07969

ZINC:

ZINC000040873944

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).