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- ChemComp-5X2: 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfon... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5X2
NameName: 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C26H25ClN2O4S / Number of atoms: 59 / Formula weight: 497.006 / Formal charge: 0
Others

5fdo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5X2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FDO
History
Create componentDec 17, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3[nH]c2C(=O)NS(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)

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InChIKey

InChI 1.03SMGRUAFEHILHHU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5fdo:
Mcl-1 complexed with small molecule inhibitor

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