BioLiP

PDB

BioLiP

PDB CCD ID:

A1B89

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3 O3

InChI:

InChI=1S/C22H20ClN3O3/c23-18-10-17(21(27)25-19-8-4-7-16(9-19)13-24)11-20(12-18)26-22(28)29-14-15-5-2-1-3-6-15/h1-12H,13-14,24H2,(H,25,27)(H,26,28)

InChIKey:

PEGKGNYEDPNPGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1cc(CN)ccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CN
CACTVS 3.385	NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1

Name:

benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate

ChEMBL:

CHEMBL5605526

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).