BioLiP

PDB

BioLiP

PDB CCD ID:

7RU

Number of entries in BioLiP:

Chemical formula:

C21 H32 Cl2 N4 O

InChI:

InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-

InChIKey:

KPWSJANDNDDRMB-QAQDUYKDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl
CACTVS 3.385	CN(C)C(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
CACTVS 3.385	CN(C)C(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl

Name:

3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea;
Cariprazine

ChEMBL:

CHEMBL2028019

DrugBank:

DB06016

ZINC:

ZINC000100907004

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).