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BioLiP

PDB CCD ID: R26
Number of entries in BioLiP: 2
Chemical formula: C18 H11 F3 N4 O2
InChI: InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)
InChIKey: RFEBDZANCVHDLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3
Name:3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBL: CHEMBL4569953
ZINC: ZINC000219657228
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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