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- ChemComp-EY0: 3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: EY0
NameName: 3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C21H24F3N5O5S / Number of atoms: 59 / Formula weight: 515.506 / Formal charge: 0
Others

6lyy

Type: non-polymer / PDB classification: HETAIN / Three letter code: EY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LYY
History
Create componentFeb 18, 2020
Initial releaseDec 23, 2020
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

CACTVS 3.385CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(F)F)c2C(=O)N4C[C](C)(O)CO4
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(F)F)c2C(=O)N4C[C@@](C)(O)CO4
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4C[C@@](CO4)(C)O

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InChI

InChI 1.03InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m1/s1

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InChIKey

InChI 1.03PRNXOFBDXNTIFG-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-6lyy:
Cryo-EM structure of the human MCT1/Basigin-2 complex in the presence of anti-cancer drug candidate AZD3965 in the outward-open conformation.

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