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- ChemComp-5WL: 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WL
NameName: 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C23H21ClN2O4S / Number of atoms: 52 / Formula weight: 456.942 / Formal charge: 0
Others

5fc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FC4
History
Create componentDec 15, 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 3.385C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
OpenEye OEToolkits 2.0.4CS(=O)(=O)NC(=O)c1c(c2ccc(cc2[nH]1)Cl)CCCOc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
OpenEye OEToolkits 2.0.4CS(=O)(=O)NC(=O)c1c(c2ccc(cc2[nH]1)Cl)CCCOc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)

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InChIKey

InChI 1.03UTSWEVNFLYKBLS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5fc4:
Mcl-1 complexed with small molecule inhibitor

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