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- ChemComp-COC: COCAINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: COC
NameName: cocaine
Commentalkaloid*YM

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Chemical information

Composition
Formula: C17H21NO4 / Number of atoms: 43 / Formula weight: 303.353 / Formal charge: 0
Others

1i7z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: COC / Model coordinates PDB-ID: 1I7Z
History
Create componentFeb 25, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Metabolights / NMRShiftDB / 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 10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC

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InChI

InChI 1.03InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

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InChIKey

InChI 1.03ZPUCINDJVBIVPJ-LJISPDSOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits 1.5.0methyl (1R,2R,3S,5S,8S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate

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