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BioLiP

PDB CCD ID: R57
Number of entries in BioLiP: 2
Chemical formula: C18 H13 F4 N3 O3
InChI: InChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27)
InChIKey: JKKOLPWDKQDVJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)c(F)c3
CACTVS 3.385COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1F
OpenEye OEToolkits 1.9.2COc1ccc(cc1F)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
Name:3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBL: CHEMBL4444439
ZINC: ZINC000219657046
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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