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- ChemComp-MVQ: (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVQ
NameName: (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C23H27N5O3S / Number of atoms: 59 / Formula weight: 453.557 / Formal charge: 0
Others

6t8q

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8Q
History
Create componentOct 25, 2019
Initial releaseMar 4, 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 3.385CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[CH]4C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4)N=C1C5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[C@@H]4C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.7CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C1C5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H27N5O3S/c1-27-19(16-9-12-31-13-10-16)26-21-18(22(27)30)25-23(32-21)28-11-5-8-17(28)20(29)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,24,29)/t17-/m1/s1

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InChIKey

InChI 1.03FYUIPOUZYCBCCU-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-6t8q:
HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

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