BioLiP

PDB

BioLiP

PDB CCD ID:

J1K

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O4

InChI:

InChI=1S/C10H11NO4/c12-6-5-11-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)

InChIKey:

HGTVOBHNUAVYMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNC(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(=O)NCCO)C(=O)O

Name:

4-(2-hydroxyethylcarbamoyl)benzoic acid

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).