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BioLiP

PDB CCD ID: WF3
Number of entries in BioLiP: 2
Chemical formula: C22 H19 F3 N2 O4
InChI: InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+
InChIKey: GJLNLJPTCNQCFH-FOWTUZBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
CACTVS 3.370CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
ACDLabs 12.01O=C(OC)\C(=C\OC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
OpenEye OEToolkits 1.7.2Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)OC)C(F)(F)F
OpenEye OEToolkits 1.7.2Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3/C(=C\OC)/C(=O)OC)C(F)(F)F
Name:methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
ChEMBL: CHEMBL4522237
ZINC: ZINC000095921153
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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