BioLiP

PDB

BioLiP

PDB CCD ID:

KXZ

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl N2 O3

InChI:

InChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25)

InChIKey:

LNPJVQJSMPETNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)O
CACTVS 3.385	OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2

Name:

3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid

ChEMBL:

CHEMBL4104331

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).