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- ChemComp-5RL: 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RL
NameName: 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol
Synonyms: Apomorphine
Commentantagonist*YM

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Chemical information

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

5er4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5RL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ER4
History
Create componentNov 17, 2015
Initial releaseJun 8, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / GtoPharmacology / 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

CACTVS 3.385CN1CCc2cccc3c2[CH]1Cc4ccc(O)c(O)c34
OpenEye OEToolkits 2.0.4CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCc2cccc3c2[C@@H]1Cc4ccc(O)c(O)c34
OpenEye OEToolkits 2.0.4CN1CCc2cccc-3c2C1Cc4c3c(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-/m0/s1

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InChIKey

InChI 1.03VMWNQDUVQKEIOC-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-5er4:
Crystal Structure of Calcium-loaded S100B bound to SC0025

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