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- ChemComp-A90: 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: A90
NameName: 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid
Synonyms: Daltroban

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Chemical information

Composition
Formula: C16H16ClNO4S / Number of atoms: 39 / Formula weight: 353.821 / Formal charge: 0
Others

6iiv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IIV
History
Create componentOct 23, 2018
Initial releaseDec 19, 2018
Modify synonymsJun 5, 2020
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)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O

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InChI

InChI 1.03InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)

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InChIKey

InChI 1.03IULOBWFWYDMECP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6iiv:
Crystal structure of the human thromboxane A2 receptor bound to daltroban

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