SEQ2FUN

BioLiP

PDB CCD ID: ST3
Number of entries in BioLiP: 2
Chemical formula: C9 H10 N2 O3
InChI: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
InChIKey: MJMLUICFHWSBQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)Nc1ccc(cc1N)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1N)C(=O)O
ACDLabs 10.04O=C(O)c1cc(N)c(NC(=O)C)cc1
Name:4-(ACETYLAMINO)-3-AMINO BENZOIC ACID
ChEMBL: CHEMBL109162
DrugBank: DB02268
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).