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BioLiP

PDB CCD ID: J8V
Number of entries in BioLiP: 1
Chemical formula: C20 H13 F3 N2 O5
InChI: InChI=1S/C20H13F3N2O5/c21-20(22,23)15-10-14(30-13-7-2-1-3-8-13)16(18(27)25-15)17(26)24-12-6-4-5-11(9-12)19(28)29/h1-10H,(H,24,26)(H,25,27)(H,28,29)
InChIKey: QMARDTCIJVODCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc3cc(ccc3)C(O)=O)=O
CACTVS 3.385OC(=O)c1cccc(NC(=O)C2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)Nc3cccc(c3)C(=O)O
Name:3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
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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