BioLiP

PDB

BioLiP

PDB CCD ID:

UL4

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O5

InChI:

InChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23)

InChIKey:

GFOBMGVVDGTGAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCOc1ccc(cc1NC(=O)c2cccc(c2)C(=O)O)C(=O)C
CACTVS 3.385	CCOc1ccc(cc1NC(=O)c2cccc(c2)C(O)=O)C(C)=O
ACDLabs 12.01	O=C(O)c1cccc(c1)C(=O)Nc2cc(ccc2OCC)C(=O)C

Name:

3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid

ChEMBL:

CHEMBL3770150

ZINC:

ZINC000263620456

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).