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

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Basic information

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

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Chemical information

Composition
Formula: C17H23NO3 / Number of atoms: 44 / Formula weight: 289.369 / Formal charge: 0
Others

6ttm

Type: non-polymer / PDB classification: HETAIN / Three letter code: HYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TTM
History
Create componentJan 2, 2020
Initial releaseMar 18, 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

CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
OpenEye OEToolkits 2.0.7CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

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InChIKey

InChI 1.03RKUNBYITZUJHSG-FXUDXRNXSA-N

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PDB entries

Showing all 6 items

PDB-6ttm:
Hyoscyamine 6-hydroxylase in complex with N-oxalylglycine and hyoscyamine

PDB-6ttn:
N-terminally truncated hyoscyamine 6-hydroxylase (tH6H) in complex with N-oxalylglycine and hyoscyamine

PDB-8cv8:
Structure of Hyoscyamine 6-beta Hydroxylase in complex with iron, 2-oxoglutarate, and hyoscyamine

PDB-8cv9:
Structure of Hyoscyamine 6-beta Hydroxylase in complex with vanadyl, succinate, and hyoscyamine

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

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

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