BioLiP

PDB

BioLiP

PDB CCD ID:

4BA

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O4

InChI:

InChI=1S/C11H13NO4/c13-10(14)5-6-12-7-8-1-3-9(4-2-8)11(15)16/h1-4,12H,5-7H2,(H,13,14)(H,15,16)

InChIKey:

DRKHULAQAPAOAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c1ccc(cc1)CNCCC(=O)O
CACTVS 3.341	OC(=O)CCNCc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CNCCC(=O)O)C(=O)O

Name:

4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID

ZINC:

ZINC000006506101

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).