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- ChemComp-6YG: (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6YG
NameName: (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol

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Chemical information

Composition
Formula: C19H21N5O2S / Number of atoms: 48 / Formula weight: 383.467 / Formal charge: 0
Others

5kx9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6YG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KX9
History
Create componentJul 26, 2016
Initial releaseAug 23, 2016
Other modificationFeb 13, 2023
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01COc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1
CACTVS 3.385COc1ncc(CN2CCC[CH](C2)c3nc(O)cc(n3)c4sccc4)cn1
OpenEye OEToolkits 2.0.7COc1ncc(cn1)CN2CCCC(C2)c3nc(cc(n3)O)c4cccs4

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SMILES CANONICAL

CACTVS 3.385COc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1
OpenEye OEToolkits 2.0.7COc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4

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InChI

InChI 1.06InChI=1S/C19H21N5O2S/c1-26-19-20-9-13(10-21-19)11-24-6-2-4-14(12-24)18-22-15(8-17(25)23-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,22,23,25)/t14-/m0/s1

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InChIKey

InChI 1.06NVEPPHORIAFPBH-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol
OpenEye OEToolkits 2.0.72-[(3~{S})-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]-6-thiophen-2-yl-pyrimidin-4-ol

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PDB entries

Showing all 1 items

PDB-5kx9:
Selective Small Molecule Inhibition of the FMN Riboswitch

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