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BioLiP

PDB CCD ID: ST6
Number of entries in BioLiP: 2
Chemical formula: C11 H14 N3 O4
InChI: InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
InChIKey: FJGXEWVOOHZQDN-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
CACTVS 3.341CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
Name:4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
DrugBank: DB02829
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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