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BioLiP

PDB CCD ID: 878
Number of entries in BioLiP: 1
Chemical formula: C9 H6 I N O5
InChI: InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O
ACDLabs 10.04Ic1cc(c(NC(=O)C(=O)O)cc1)C(=O)O
CACTVS 3.341OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O
Name:5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID;
NOVO NORDISK A/S COMPOUND
ChEMBL: CHEMBL336908
DrugBank: DB02662
ZINC: ZINC000002046846
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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