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- ChemComp-Q0D: 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]b... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0D
NameName: 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid

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Chemical information

Composition
Formula: C25H21NO4S2 / Number of atoms: 53 / Formula weight: 463.569 / Formal charge: 0
Others

6u63

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U63
History
Create componentAug 30, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01c1(cc(ccc1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C(O)=O
CACTVS 3.385OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C25H21NO4S2/c27-25(28)23-17-21(31-15-14-18-6-2-1-3-7-18)11-13-24(23)26-32(29,30)22-12-10-19-8-4-5-9-20(19)16-22/h1-13,16-17,26H,14-15H2,(H,27,28)

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InChIKey

InChI 1.03NSEKHDVVZNMXDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
OpenEye OEToolkits 2.0.72-(naphthalen-2-ylsulfonylamino)-5-(2-phenylethylsulfanyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-6u63:
Mcl-1 bound to compound 17

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