BioLiP

PDB

BioLiP

PDB CCD ID:

CQA

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N3 O

InChI:

InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

InChIKey:

OVCDSSHSILBFBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
OpenEye OEToolkits 1.5.0	CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
CACTVS 3.341	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

Name:

4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL;
AMODIAQUINE;
FLAVOQUINE

ChEMBL:

CHEMBL682

DrugBank:

DB00613

ZINC:

ZINC000000608172

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).