BioLiP

PDB

BioLiP

PDB CCD ID:

9SC

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl2 N3 O2

InChI:

InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

InChIKey:

CEUORZQYGODEFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4

Name:

7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;
Aripiprazole

ChEMBL:

CHEMBL1112

DrugBank:

DB01238

ZINC:

ZINC000001851149

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).