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BioLiP

PDB CCD ID: 33E
Number of entries in BioLiP: 11
Chemical formula: C7 H5 I N2 O3
InChI: InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
InChIKey: MDOJTZQKHMAPBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(=O)N)[N+](=O)[O-])I
ACDLabs 12.01Ic1ccc(cc1[N+](=O)[O-])C(=O)N
CACTVS 3.385NC(=O)c1ccc(I)c(c1)[N+]([O-])=O
Name:4-iodo-3-nitrobenzamide;
Iniparib
ChEMBL: CHEMBL1170047
DrugBank: DB13877
ZINC: ZINC000033963533
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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