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- ChemComp-Q01: 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q01
NameName: 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid

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Chemical information

Composition
Formula: C30H36N4O5S2 / Number of atoms: 77 / Formula weight: 596.761 / Formal charge: 0
Others

6u67

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q01 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U67
History
Create componentAug 30, 2019
Initial releaseMar 4, 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

ACDLabs 12.01c1(ccccc1)NC(CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(C(C)(C)C)cc2)CC3)cc4)=O
CACTVS 3.385CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)

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InChIKey

InChI 1.03STJXGZZMVAELRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
OpenEye OEToolkits 2.0.72-[[4-(4-~{tert}-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(3-oxidanylidene-3-phenylazanyl-propyl)sulfanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-6u67:
Mcl-1 bound to compound 24

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