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- ChemComp-Q42: (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: Q42
NameName: (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C9H15NO2 / Number of atoms: 27 / Formula weight: 169.221 / Formal charge: 0
Others

2x93

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q42 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X93
History
Create componentNov 23, 2015
Initial releaseDec 2, 2015
External linksUniChem / ChemSpider / 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 3.385OC(=O)[CH]1C[CH]2CCCC[CH]2N1
OpenEye OEToolkits 1.7.6C1CCC2C(C1)CC(N2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1
OpenEye OEToolkits 1.7.6C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1

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InChIKey

InChI 1.03CQYBNXGHMBNGCG-CSMHCCOUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

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