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BioLiP

PDB CCD ID: 38E
Number of entries in BioLiP: 6
Chemical formula: C12 H10 F2 N2 O2
InChI: InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-
InChIKey: ZDDIJYXDUBFLID-YHYXMXQVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2
CACTVS 3.385CN1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C
OpenEye OEToolkits 1.9.2CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C
OpenEye OEToolkits 1.9.2CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C
CACTVS 3.385CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C
Name:(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
ZINC: ZINC000098208407
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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