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- ChemComp-QAB: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QAB
NameName: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

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Chemical information

Composition
Formula: C9H11NO2S / Number of atoms: 24 / Formula weight: 197.254 / Formal charge: 0
Others

3t7x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QAB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T7X
History
Create componentAug 22, 2011
External linksUniChem / ChemSpider / ChemicalBook / CompTox / 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 12.01O=C(O)c1c2c(sc1N)CCCC2
CACTVS 3.370Nc1sc2CCCCc2c1C(O)=O
OpenEye OEToolkits 1.7.2C1CCc2c(c(c(s2)N)C(=O)O)C1

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SMILES CANONICAL

CACTVS 3.370Nc1sc2CCCCc2c1C(O)=O
OpenEye OEToolkits 1.7.2C1CCc2c(c(c(s2)N)C(=O)O)C1

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InChI

InChI 1.03InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)

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InChIKey

InChI 1.03WYOLDVOOOYZSJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
OpenEye OEToolkits 1.7.22-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

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