BioLiP

PDB

BioLiP

PDB CCD ID:

A1B87

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N3 O3

InChI:

InChI=1S/C23H22ClN3O3/c24-19-12-18(22(28)26-20-8-6-16(7-9-20)10-11-25)13-21(14-19)27-23(29)30-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15,25H2,(H,26,28)(H,27,29)

InChIKey:

QDSOVDRCRGAQAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3ccc(cc3)CCN
CACTVS 3.385	NCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
ACDLabs 14.52	Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1ccc(CCN)cc1

Name:

benzyl (3-{[4-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate

ChEMBL:

CHEMBL5604977

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).