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- ChemComp-TGN: 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OC... -

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Basic information

EntryDatabase: PDB chemical components / ID: TGN
NameName: 3-(hydroxy-phenyl-phosphinoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

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Chemical information

Composition
Formula: C16H22NO5P / Number of atoms: 45 / Formula weight: 339.323 / Formal charge: 0
Others

2ajx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TGN / Model coordinates PDB-ID: 2AJX
History
Create componentAug 12, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / Metabolights / 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)CC3OP(=O)(O)c2ccccc2
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)O[P](O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OP(=O)(c3ccccc3)O)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)O[P@](O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O[P@](=O)(c3ccccc3)O)C(=O)OC

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InChI

InChI 1.03InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1

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InChIKey

InChI 1.03WJTKWTJTOSZMKO-PMOUVXMZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (1R,2R,3S,5S)-3-{[(S)-hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits 1.5.0[(1R,2R,3S,5S,8S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenyl-phosphinic acid

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PDB entries

Showing all 1 items

PDB-2ajx:
Crystal Structure of Cocaine catalytic Antibody 7A1 Fab' in Complex with Transition State Analog

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