BioLiP

PDB

BioLiP

PDB CCD ID:

54R

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl N2 O

InChI:

InChI=1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)

InChIKey:

YKOOMRAFJFSHPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
CACTVS 3.385	CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
ACDLabs 12.01	C(C)(NCCCNCc1ccc(c(c1)Cl)c2ccccc2)=O

Name:

N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide

ChEMBL:

CHEMBL4117552

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).