SEQ2FUN

BioLiP

PDB CCD ID: ST5
Number of entries in BioLiP: 2
Chemical formula: C11 H12 N2 O5
InChI: InChI=1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)
InChIKey: CRHJDPGLFDNPOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1NC(=O)CO)C(=O)O
ACDLabs 10.04O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)CO
CACTVS 3.341CC(=O)Nc1ccc(cc1NC(=O)CO)C(O)=O
Name:4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
ChEMBL: CHEMBL327097
DrugBank: DB04565
ZINC: ZINC000003581157
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).