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- ChemComp-A75: 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: A75
NameName: 2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

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Chemical information

Composition
Formula: C17H17NO4S / Number of atoms: 40 / Formula weight: 331.386 / Formal charge: 0
Others

1yw8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A75 / Model coordinates PDB-ID: 1YW8
History
Create componentMar 4, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / 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 10.04O=S(=O)(c1ccccc1)Nc2ccc3c(c2C(=O)O)CCCC3
CACTVS 3.341OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3

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InChI

InChI 1.03InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)

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InChIKey

InChI 1.03RRXVUYHFDBLTEL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
OpenEye OEToolkits 1.5.02-(phenylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1yw8:
h-MetAP2 complexed with A751277

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