BioLiP

PDB

BioLiP

PDB CCD ID:

551

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N2 O3

InChI:

InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)

InChIKey:

MTDVIYKGVPWNHL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 1.9.2	COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
ACDLabs 12.01	C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC

Name:

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

ChEMBL:

CHEMBL4117028

ZINC:

ZINC000584905140

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).