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- ChemComp-OVR: (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2... -

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Basic information

EntryDatabase: PDB chemical components / ID: OVR
NameName: (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

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Chemical information

Composition
Formula: C17H23NO4 / Number of atoms: 45 / Formula weight: 305.369 / Formal charge: 0
Others

8cva

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CVA
History
Create componentMay 18, 2022
Initial releaseNov 22, 2023
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 12.01CN1C2CC(CC1C(O)C2)OC(=O)C(CO)c1ccccc1
CACTVS 3.385CN1[CH]2C[CH](O)[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
OpenEye OEToolkits 2.0.7CN1C2CC(CC1C(C2)O)OC(=O)C(CO)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
OpenEye OEToolkits 2.0.7CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1

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InChIKey

InChI 1.03WTQYWNWRJNXDEG-RBZJEDDUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
OpenEye OEToolkits 2.0.7[(1~{R},3~{S},5~{R},6~{S})-8-methyl-6-oxidanyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate

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PDB entries

Showing all 5 items

PDB-8cva:
Structure of Hyoscyamine 6-beta Hydroxylase in complex with iron, succinate, and 6-OH-hyoscyamine

PDB-8cvb:
Structure of Hyoscyamine 6-beta Hydroxylase in complex with iron, 2-oxoglutarate, and 6-OH-hyoscyamine

PDB-8cvc:
Structure of Hyoscyamine 6-beta Hydroxylase in complex with vanadyl, succinate, and 6-OH-hyoscyamine

PDB-8cvg:
Structure of L289F Hyoscyamine 6-beta Hydroxylase in complex with iron, 2-oxoglutarate, and 6-OH-hyoscyamine

PDB-8cvh:
Structure of L289F Hyoscyamine 6-beta Hydroxylase in complex with vanadyl, succinate, and 6-OH-hyoscyamine

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