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- ChemComp-MXQ: (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: MXQ
NameName: (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

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Chemical information

Composition
Formula: C14H20N2O2 / Number of atoms: 38 / Formula weight: 248.321 / Formal charge: 0
Others

6t9r

Type: non-polymer / PDB classification: HETAIN / Three letter code: MXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T9R
History
Create componentOct 29, 2019
Initial releaseFeb 12, 2020
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

CACTVS 3.385OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
OpenEye OEToolkits 2.0.7C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO

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SMILES CANONICAL

CACTVS 3.385OCCCC1=CC=C2[C@H]3CNC[C@H](C3)CN2C1=O
OpenEye OEToolkits 2.0.7C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO

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InChI

InChI 1.03InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1

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InChIKey

InChI 1.03JXEXVCIRYVIYEW-CMPLNLGQSA-N

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PDB entries

Showing all 1 items

PDB-6t9r:
Aplysia californica AChBP in complex with a cytisine derivative

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