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BioLiP Library

PDB CCD ID: H06
Number of entries in BioLiP: 5
Chemical formula: C14 H13 N5 O
InChI: InChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+
InChIKey: DDBLYJHCQJAIJN-QGMBQPNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)NN=Cc2ccc(cc2)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/NC(=O)c2cccnc2)\N
CACTVS 3.352NC(=N)c1ccc(cc1)C=NNC(=O)c2cccnc2
CACTVS 3.352NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2
ACDLabs 11.02O=C(N\N=C\c1ccc(C(=[N@H])N)cc1)c2cccnc2
Name:(E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
ZINC: ZINC000058631813
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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