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- ChemComp-S6S: 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S6S
NameName: 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid

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Chemical information

Composition
Formula: C18H19F3N4O3 / Number of atoms: 47 / Formula weight: 396.364 / Formal charge: 0
Others

6w0y

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W0Y
History
Create componentMar 4, 2020
Initial releaseSep 23, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O
OpenEye OEToolkits 2.0.7CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F)C#N)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H]4[C@@H](C3)C4CC(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O

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InChI

InChI 1.03InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1

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InChIKey

InChI 1.03BMYWDILFDVCFJX-GMEDAVPMSA-N

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PDB entries

Showing all 1 items

PDB-6w0y:
Structure of KHK in complex with compound 6 (2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid)

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