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- ChemComp-PZY: 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: PZY
NameName: 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid

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Chemical information

Composition
Formula: C30H37N3O4S2 / Number of atoms: 76 / Formula weight: 567.762 / Formal charge: 0
Others

6u6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U6F
History
Create componentAug 30, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01N(c1ccc(cc1C(O)=O)SCCc2ccccc2)S(N4CCN(Cc3ccc(cc3)C(C)(C)C)CC4)(=O)=O
CACTVS 3.385CC(C)(C)c1ccc(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(O)=O)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCc4ccccc4

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InChI

InChI 1.03InChI=1S/C30H37N3O4S2/c1-30(2,3)25-11-9-24(10-12-25)22-32-16-18-33(19-17-32)39(36,37)31-28-14-13-26(21-27(28)29(34)35)38-20-15-23-7-5-4-6-8-23/h4-14,21,31H,15-20,22H2,1-3H3,(H,34,35)

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InChIKey

InChI 1.03WIWNZUYJVZDDEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
OpenEye OEToolkits 2.0.72-[[4-[(4-~{tert}-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-6u6f:
The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21

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