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BioLiP

PDB CCD ID: UPX
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N7 O3
InChI: InChI=1S/C20H17N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-11,24H,1H3,(H,23,28)(H2,21,22,26)/b25-12+
InChIKey: ZRMHKCSZOJQCBI-BRJLIKDPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=NNc1[nH]ccn1)c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2
CACTVS 3.370CC(=N\Nc1[nH]ccn1)/c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2
OpenEye OEToolkits 1.7.0CC(=NNc1[nH]ccn1)c2ccc(cc2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
OpenEye OEToolkits 1.7.0C/C(=N\Nc1[nH]ccn1)/c2ccc(cc2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2cccc1cc(nc12)C(=O)Nc4ccc(/C(=N/Nc3nccn3)C)cc4
Name:N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
ZINC: ZINC000095920526
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)(download the PDF file).
  • 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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