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BioLiP

PDB CCD ID: DFQ
Number of entries in BioLiP: 1
Chemical formula: C21 H17 Cl2 F N2 O2
InChI: InChI=1S/C21H17Cl2FN2O2/c1-12(20-16(22)5-6-17(24)21(20)23)28-15-4-7-18-14(10-15)9-13(11-26-18)3-8-19(27)25-2/h3-12H,1-2H3,(H,25,27)/b8-3+/t12-/m1/s1
InChIKey: WADWCVLVMLDBOV-STWLFGJUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F)c3Cl)cc2c1
CACTVS 3.352CNC(=O)\C=C\c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1
ACDLabs 11.02Clc1ccc(F)c(Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C
OpenEye OEToolkits 1.7.0CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)C=CC(=O)NC
OpenEye OEToolkits 1.7.0C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3)/C=C/C(=O)NC
Name:(2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide;
(E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide
ZINC: ZINC000045364177
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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