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BioLiP

PDB CCD ID: XK9
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N7 O4
InChI: InChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+
InChIKey: CTGMEYONMRTKGL-LSHDLFTRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
OpenEye OEToolkits 1.6.1CC(=NNC(=N)NO)c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
OpenEye OEToolkits 1.6.1C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
CACTVS 3.352CC(=N\NC(=N)NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
ACDLabs 10.04[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3
Name:N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
ZINC: ZINC000043201721
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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