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- ChemComp-M0M: (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfany... -

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Basic information

EntryDatabase: PDB chemical components / ID: M0M
NameName: (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one

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Chemical information

Composition
Formula: C13H21N5O2S2 / Number of atoms: 43 / Formula weight: 343.468 / Formal charge: 0
Others

6oak

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M0M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OAK
History
Create componentMar 18, 2019
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
CACTVS 3.385CN1C(=O)N(C)C2=C(N[CH](N2)SCCN3CCOCC3)C1=S
OpenEye OEToolkits 2.0.7CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN3CCOCC3)C1=S
OpenEye OEToolkits 2.0.7CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1

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InChIKey

InChI 1.03IDPRQIKRJXLJTP-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
OpenEye OEToolkits 2.0.7(8~{S})-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-8,9-dihydro-7~{H}-purin-2-one

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PDB entries

Showing all 2 items

PDB-6oa3:
Structure of human PARG complexed with JA2131

PDB-6oak:
Structure of human PARG complexed with JA2131

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