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- ChemComp-GJ6: (5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol -

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Basic information

EntryDatabase: PDB chemical components / ID: GJ6
NameName: (5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

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Chemical information

Composition
Formula: C13H19NO3 / Number of atoms: 36 / Formula weight: 237.295 / Formal charge: 0
Others

7xk9

Type: non-polymer / PDB classification: HETAIN / Three letter code: GJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XK9
History
Create componentMay 13, 2022
Initial releaseApr 26, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CC(C)N[CH]1CCc2c(O)c(O)ccc2[CH]1O
OpenEye OEToolkits 2.0.7CC(C)NC1CCc2c(ccc(c2O)O)C1O

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SMILES CANONICAL

CACTVS 3.385CC(C)N[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O
OpenEye OEToolkits 2.0.7CC(C)N[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O

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InChI

InChI 1.03InChI=1S/C13H19NO3/c1-7(2)14-10-5-3-9-8(12(10)16)4-6-11(15)13(9)17/h4,6-7,10,12,14-17H,3,5H2,1-2H3/t10-,12-/m1/s1

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InChIKey

InChI 1.03VYPNBBZHLGJXPR-ZYHUDNBSSA-N

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PDB entries

Showing all 1 items

PDB-7xk9:
Structure of human beta2 adrenergic receptor bound to constrained isoproterenol

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