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- ChemComp-7XY: {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFONYL}-2-THIE... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XY
NameName: {(3-chlorobenzyl)[(5-{[(3,3-diphenylpropyl)amino]sulfonyl}-2-thienyl)methyl]amino}(oxo)acetic acid

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Chemical information

Composition
Formula: C29H27ClN2O5S2 / Number of atoms: 66 / Formula weight: 583.118 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7XY / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 26, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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=S(=O)(c1sc(cc1)CN(C(=O)C(=O)O)Cc2cccc(Cl)c2)NCCC(c3ccccc3)c4ccccc4
CACTVS 3.341OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CCNS(=O)(=O)c2ccc(s2)CN(Cc3cccc(c3)Cl)C(=O)C(=O)O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C29H27ClN2O5S2/c30-24-13-7-8-21(18-24)19-32(28(33)29(34)35)20-25-14-15-27(38-25)39(36,37)31-17-16-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-15,18,26,31H,16-17,19-20H2,(H,34,35)

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InChIKey

InChI 1.03VTJWHBBWMSLPBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(3-chlorobenzyl)({5-[(3,3-diphenylpropyl)sulfamoyl]thiophen-2-yl}methyl)amino](oxo)acetic acid
OpenEye OEToolkits 1.5.02-[(3-chlorophenyl)methyl-[[5-(3,3-diphenylpropylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxo-ethanoic acid

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PDB entries

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PDB-2oz5:
Crystal structure of Mycobacterium tuberculosis protein tyrosine phosphatase PtpB in complex with the specific inhibitor OMTS

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