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- ChemComp-M0V: 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: M0V
NameName: 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

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Chemical information

Composition
Formula: C14H21N5O4 / Number of atoms: 44 / Formula weight: 323.348 / Formal charge: 0
Others

6o9y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O9Y
History
Create componentMar 18, 2019
Initial releaseDec 25, 2019
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 12.01O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[CH](O)CN3CCOCC3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CC(CN3CCOCC3)O)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CCOCC3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1

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InChIKey

InChI 1.03MPDQZYFYTXUHCN-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 2.0.71,3-dimethyl-7-[(2~{S})-3-morpholin-4-yl-2-oxidanyl-propyl]purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-6o9y:
Structure of human PARG complexed with JA2-8

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