SEQ2FUN

BioLiP

PDB CCD ID: 3RG
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N O4
InChI: InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKey: PJUXPMVQAZLJEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)O)NCC(=O)O
ACDLabs 12.01O=C(O)c1ccccc1NCC(=O)O
CACTVS 3.370OC(=O)CNc1ccccc1C(O)=O
Name:2-[(carboxymethyl)amino]benzoic acid
ChEMBL: CHEMBL443231
ZINC: ZINC000000050907
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).