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BioLiP

PDB CCD ID: X5R
Number of entries in BioLiP: 0
Chemical formula: C15 H12 F2 N2 O4
InChI: InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-
InChIKey: LXQQJPJEYBZZSO-ZDVGJPJSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/C(=O)OC
ACDLabs 12.01O=C1C(=C\c2cc(F)c(O)c(F)c2)\N=C(/C=C/C(=O)OC)N1C
CACTVS 3.385COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C
CACTVS 3.385COC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C
OpenEye OEToolkits 2.0.7CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)OC
Name:methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
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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