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- ChemComp-RBE: 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: RBE
NameName: 3-(benzoyloxy)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
Synonyms: NOR-BENZOYLECGONINE

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Chemical information

Composition
Formula: C15H17NO4 / Number of atoms: 37 / Formula weight: 275.3 / Formal charge: 0
Others

1riu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RBE / Model coordinates PDB-ID: 1RIU
History
Create componentNov 20, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 10.04[O-]C(=O)C3C1[NH2+]C(CC1)CC3OC(=O)c2ccccc2
CACTVS 3.341[O-]C(=O)[CH]1[CH]2CC[CH](C[CH]1OC(=O)c3ccccc3)[NH2+]2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH2+]3

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SMILES CANONICAL

CACTVS 3.341[O-]C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c3ccccc3)[NH2+]2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)[O-])[NH2+]3

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InChI

InChI 1.03InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1

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InChIKey

InChI 1.03CMYJDRSCSOXYHG-QNWHQSFQSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1riu:
Anti-Cocaine Antibody M82G2 Complexed With Norbenzoylecgonine

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