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BioLiP

PDB CCD ID: 9FX
Number of entries in BioLiP: 3
Chemical formula: C16 H11 F N4 O2 S
InChI: InChI=1S/C16H11FN4O2S/c17-12-4-1-3-11(9-12)15(22)21-20-10-13-5-6-14(23-13)24-16-18-7-2-8-19-16/h1-10H,(H,21,22)/b20-10+
InChIKey: DRXIKWHRYGIZNG-KEBDBYFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)C(=O)N/N=C/c2ccc(o2)Sc3ncccn3
ACDLabs 12.01c1(ncccn1)Sc2oc(cc2)\C=N\NC(c3cccc(c3)F)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)C(=O)NN=Cc2ccc(o2)Sc3ncccn3
CACTVS 3.385Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ncccn3)cc2
CACTVS 3.385Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ncccn3)cc2
Name:3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide
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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