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- ChemComp-Q0A: 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0A
NameName: 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid

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Chemical information

Composition
Formula: C26H28FN3O4S2 / Number of atoms: 64 / Formula weight: 529.647 / Formal charge: 0
Others

6u65

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q0A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U65
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 12.01c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)CC2)=O)ccc(SCCc3ccccc3)c4)C(O)=O
CACTVS 3.385OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)

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InChIKey

InChI 1.03WLQPDKMUGJLFLQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6u65:
Mcl-1 bound to compound 19

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