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BioLiP

PDB CCD ID: YCF
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N10 O3
InChI: InChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+
InChIKey: VVGIJVMXIRYKIO-DHSUVYDUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NNC(=N)NO)cc1
ACDLabs 12.01O=C(Nc1ccc(cc1)\C(=N\NC(=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)cc2
OpenEye OEToolkits 1.7.0CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=NNC(=N)NO)C
CACTVS 3.370CC(=N/N/C(N)=N/O)\c1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)cc1
OpenEye OEToolkits 1.7.0[H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO
Name:(2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
ZINC: ZINC000095920503
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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