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BioLiP

PDB CCD ID: VQ7
Number of entries in BioLiP: 2
Chemical formula: C23 H19 Cl F5 N3 O5 S
InChI: InChI=1S/C23H19ClF5N3O5S/c1-31-20(32-4-6-38(34,35)7-5-32)11-19(30-22(31)33)36-12-13-8-17(25)21(18(26)9-13)37-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3
InChIKey: FLCSHCSBIFPQJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c(c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4
CACTVS 3.385CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4
Name:6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one
ChEMBL: CHEMBL3792924
ZINC: ZINC000584905732
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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