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BioLiP

PDB CCD ID: 38C
Number of entries in BioLiP: 3
Chemical formula: C18 H14 F3 N3 O3
InChI: InChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)
InChIKey: JWXHIZDIJHFSIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)cc3
CACTVS 3.385COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
Name:3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBL: CHEMBL1976041
ZINC: ZINC000001651374
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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