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- ChemComp-OW0: (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OW0
NameName: (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

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Chemical information

Composition
Formula: C17H21NO4 / Number of atoms: 43 / Formula weight: 303.353 / Formal charge: 0
Others

8cvd

Type: non-polymer / PDB classification: HETAIN / Three letter code: OW0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CVD
History
Create componentMay 18, 2022
Initial releaseNov 22, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / Metabolights / NMRShiftDB / PubChem_TPharma / Rhea / SureChEMBL / 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 12.01OCC(c1ccccc1)C(=O)OC1CC2N(C)C(C1)C1OC21
CACTVS 3.385CN1[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
OpenEye OEToolkits 2.0.7CN1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
OpenEye OEToolkits 2.0.7CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4

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InChI

InChI 1.03InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

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InChIKey

InChI 1.03STECJAGHUSJQJN-FWXGHANASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
OpenEye OEToolkits 2.0.7[(1~{R},2~{R},4~{S},5~{S})-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate

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PDB entries

Showing all 1 items

PDB-8cvd:
Structure of Hyoscyamine 6-beta Hydroxylase in complex with iron, succinate, and scopolamine

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