SEQ2FUN

BioLiP

PDB CCD ID: ST2
Number of entries in BioLiP: 2
Chemical formula: C9 H10 N2 O4
InChI: InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
InChIKey: CALDTVBHJMBRTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)Nc1c(N)cc(cc1O)C(O)=O
ACDLabs 10.04O=C(O)c1cc(O)c(NC(=O)C)c(c1)N
OpenEye OEToolkits 1.5.0CC(=O)Nc1c(cc(cc1O)C(=O)O)N
Name:4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
ChEMBL: CHEMBL109005
DrugBank: DB08571
ZINC: ZINC000003581100
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).