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BioLiP

PDB CCD ID: 1RI
Number of entries in BioLiP: 2
Chemical formula: C22 H16 N4 O3 S
InChI: InChI=1S/C22H16N4O3S/c27-21(16-6-4-9-18(14-16)28-17-7-2-1-3-8-17)26-25-15-19-10-11-20(29-19)30-22-23-12-5-13-24-22/h1-15H,(H,26,27)/b25-15+
InChIKey: ADVBODULINBOOF-MFKUBSTISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)C(=O)NN=Cc3ccc(o3)Sc4ncccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)C(=O)N/N=C/c3ccc(o3)Sc4ncccn4
CACTVS 3.385O=C(N/N=C/c1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3
CACTVS 3.385O=C(NN=Cc1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3
Name:3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
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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