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- ChemComp-IU0: (1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: IU0
NameName: (1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol

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Chemical information

Composition
Formula: C11H13NO2 / Number of atoms: 27 / Formula weight: 191.226 / Formal charge: 0
Others

7zdn

Type: non-polymer / PDB classification: HETAIN / Three letter code: IU0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZDN
History
Create componentApr 12, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 19, 2023
External linksUniChem / ChemSpider / Nikkaji / 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

CACTVS 3.385O[CH]1CO[CH]2C[CH]1Nc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C3CC(N2)C(CO3)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@H]3C[C@@H](N2)[C@@H](CO3)O

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InChI

InChI 1.06InChI=1S/C11H13NO2/c13-10-6-14-11-5-9(10)12-8-4-2-1-3-7(8)11/h1-4,9-13H,5-6H2/t9-,10-,11-/m1/s1

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InChIKey

InChI 1.06JEDSYLJTJIINOF-GMTAPVOTSA-N

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PDB entries

Showing all 1 items

PDB-7zdn:
Human Cyclophilin D in complex with fragment

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