BioLiP

PDB

BioLiP

PDB CCD ID:

WF3

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.370	COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
CACTVS 3.370	CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
ACDLabs 12.01	O=C(OC)\C(=C\OC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
OpenEye OEToolkits 1.7.2	Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)OC)C(F)(F)F
OpenEye OEToolkits 1.7.2	Cc1ccc2c(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, Lydia 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).