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- ChemComp-YBK: 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: YBK
NameName: 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide

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Chemical information

Composition
Formula: C28H25F5N4O4 / Number of atoms: 66 / Formula weight: 576.515 / Formal charge: 0
Others

8fu3

Type: non-polymer / PDB classification: HETAIN / Three letter code: YBK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FU3
History
Create componentJan 23, 2023
Initial releaseNov 1, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(=O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F
CACTVS 3.385COc1cc(cc2cc(C)nnc12)C(=O)NC[C](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc2cc(cc(c2nn1)OC)C(=O)NCC(c3cc(c(c(n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc2cc(cc(c2nn1)OC)C(=O)NC[C@](c3cc(c(c(n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O

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InChI

InChI 1.06InChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m0/s1

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InChIKey

InChI 1.06XMOSIGSMKGYOBC-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.018-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
OpenEye OEToolkits 2.0.78-methoxy-3-methyl-~{N}-[(2~{S})-3,3,3-tris(fluoranyl)-2-[5-fluoranyl-6-(4-fluorophenyl)-4-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-oxidanyl-propyl]cinnoline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-8fu3:
Structure Of Respiratory Syncytial Virus Polymerase with Novel Non-Nucleoside Inhibitor

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