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BioLiP

PDB CCD ID: Y22
Number of entries in BioLiP: 2
Chemical formula: C18 H11 F6 N3 O2
InChI: InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)
InChIKey: FEJSMMIZTOMLEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F
Name:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
ChEMBL: CHEMBL4576609
ZINC: ZINC000219656859
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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