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- ChemComp-OR9: (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: OR9
NameName: (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Commentantagonist*YM

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Chemical information

Composition
Formula: C17H17NO2 / Number of atoms: 37 / Formula weight: 267.322 / Formal charge: 0
Others

7jvq

Type: non-polymer / PDB classification: HETAIN / Three letter code: OR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JVQ
History
Create componentAug 24, 2020
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C12Cc4ccc(c(c4c3c1c(CCN2C)ccc3)O)O
CACTVS 3.385CN1CCc2cccc3c2[CH]1Cc4ccc(O)c(O)c34
OpenEye OEToolkits 2.0.7CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34
OpenEye OEToolkits 2.0.7CN1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O

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InChI

InChI 1.03InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

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InChIKey

InChI 1.03VMWNQDUVQKEIOC-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
OpenEye OEToolkits 2.0.7(6~{a}~{R})-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol

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PDB entries

Showing all 1 items

PDB-7jvq:
Cryo-EM structure of apomorphine-bound dopamine receptor 1 in complex with Gs protein

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