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BioLiP

PDB CCD ID: JWQ
Number of entries in BioLiP: 1
Chemical formula: C14 H9 F3 N4 O3 S
InChI: InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
InChIKey: OVZPTQXGZKJHGH-XBXARRHUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2nnc(s2)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=C(C#N)C(=O)Nc2nnc(s2)C(F)(F)F
CACTVS 3.385COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F
Name:(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
ChEMBL: CHEMBL4792639
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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