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- ChemComp-51B: (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 51B
NameName: (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol

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Chemical information

Composition
Formula: C19H22N6OS / Number of atoms: 49 / Formula weight: 382.483 / Formal charge: 0
Others

5c45

Type: non-polymer / PDB classification: HETAIN / Three letter code: 51B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C45
History
Create componentJul 8, 2015
Initial releaseOct 7, 2015
Modify value orderFeb 21, 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 12.01CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1
CACTVS 3.385CNc1ncc(CN2CCC[CH](C2)c3nc(O)cc(n3)c4sccc4)cn1
OpenEye OEToolkits 2.0.7CNc1ncc(cn1)CN2CCCC(C2)c3nc(cc(n3)O)c4cccs4

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SMILES CANONICAL

CACTVS 3.385CNc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1
OpenEye OEToolkits 2.0.7CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4

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InChI

InChI 1.06InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m0/s1

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InChIKey

InChI 1.06ZSXCVAIJFUEGJR-AWEZNQCLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5c45:
Selective Small Molecule Inhibition of the FMN Riboswitch

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