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BioLiP

PDB CCD ID: 747
Number of entries in BioLiP: 0
Chemical formula: C12 H9 F2 N3 O3
InChI: InChI=1S/C12H9F2N3O3/c1-17-10(5-15-20)16-9(12(17)19)4-6-2-7(13)11(18)8(14)3-6/h2-5,18,20H,1H3/b9-4-,15-5+
InChIKey: MZFHSQVSFUWKDU-TUUOAFJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=N/O
OpenEye OEToolkits 2.0.5CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=NO
CACTVS 3.385CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=NO
CACTVS 3.385CN1C(=O)\C(=C\c2cc(F)c(O)c(F)c2)N=C1\C=N\O
ACDLabs 12.01Fc2cc([C@H]=C1C(=O)N(C(=N1)\C=N\O)C)cc(c2O)F
Name:(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
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)(download the PDF file).
  • 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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