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BioLiP

PDB CCD ID: E7T
Number of entries in BioLiP: 1
Chemical formula: C22 H19 F5 N2 O3
InChI: InChI=1S/C22H19F5N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10-,20+,21-/m1/s1
InChIKey: VZPLUSXTJULLCS-SYQZRHMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1CC(C(c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)O
CACTVS 3.385CC[CH]1C[C](O)([CH](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F
CACTVS 3.385CC[C@@H]1C[C@@](O)([C@@H](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F
OpenEye OEToolkits 1.7.6CC[C@@H]1C[C@@]([C@H](c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)O
Name:5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
ChEMBL: CHEMBL3962413
ZINC: ZINC000115687217
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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