BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMV

Number of entries in BioLiP:

Chemical formula:

C29 H33 Cl N2 O2

InChI:

InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

InChIKey:

RDOIQAHITMMDAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
CACTVS 3.385	CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 3.1.0.0	CN(C)C(=O)C(CCN1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4

Name:

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

ChEMBL:

CHEMBL841

DrugBank:

DB00836

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).