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- ChemComp-OBE: 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CA... -

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Basic information

EntryDatabase: PDB chemical components / ID: OBE
NameName: 3-(3-hydroxy-benzoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
Synonyms: META-OXYBENZOYLECGONINE

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Chemical information

Composition
Formula: C16H19NO5 / Number of atoms: 41 / Formula weight: 305.326 / Formal charge: 0
Others

1riv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OBE / Model coordinates PDB-ID: 1RIV
History
Create componentNov 20, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 10.04[O-]C(=O)C3C1[NH+](C)C(CC1)CC3OC(=O)c2cccc(O)c2
CACTVS 3.341C[NH+]1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3cccc(O)c3)C([O-])=O
OpenEye OEToolkits 1.5.0C[NH+]1C2CCC1C(C(C2)OC(=O)c3cccc(c3)O)C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3)C([O-])=O
OpenEye OEToolkits 1.5.0C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(c3)O)C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1

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InChIKey

InChI 1.03XCJJCRPRQYXLRE-AHLTXXRQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3S,5S,8S)-3-{[(3-hydroxyphenyl)carbonyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits 1.5.0(1R,2R,3S,5S,8S)-3-(3-hydroxyphenyl)carbonyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

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PDB entries

Showing all 1 items

PDB-1riv:
Anti-Cocaine Antibody M82G2 Complexed With meta-Oxybenzoylecgonine

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