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- ChemComp-TQS: (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epim... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQS
NameName: (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

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Chemical information

Composition
Formula: C12H17N3O2 / Number of atoms: 34 / Formula weight: 235.282 / Formal charge: 0
Others

5qxi

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QXI
History
Create componentMar 30, 2020
Initial releaseApr 8, 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

ACDLabs 12.01N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
CACTVS 3.385CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24
OpenEye OEToolkits 2.0.7Cc1c2c(on1)C3CC4CNCC4(C2O)N3C

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24
OpenEye OEToolkits 2.0.7Cc1c2c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C

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InChI

InChI 1.03InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1

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InChIKey

InChI 1.03ORUIQGBPSJFGIC-MDSNHJATSA-N

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PDB entries

Showing all 1 items

PDB-5qxi:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC587

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