BioLiP

PDB

BioLiP

PDB CCD ID:

QUN

Number of entries in BioLiP:

Chemical formula:

C23 H30 Cl N3 O

InChI:

InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1

InChIKey:

GPKJTRJOBQGKQK-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc2ccc1c(c3c(nc1c2)ccc(OC)c3)NC(C)CCCN(CC)CC
OpenEye OEToolkits 1.5.0	CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
CACTVS 3.341	CCN(CC)CCC[CH](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
CACTVS 3.341	CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
OpenEye OEToolkits 1.5.0	CCN(CC)CCC[C@@H](C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl

Name:

QUINACRINE;
6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-METHOXYACRIDINE

ZINC:

ZINC000018847040

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).