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- ChemComp-MSI: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: MSI
NameName: 1-methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione

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Chemical information

Composition
Formula: C20H20N2O5S / Number of atoms: 48 / Formula weight: 400.448 / Formal charge: 0
Others

1gfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MSI / Model coordinates PDB-ID: 1GFW
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04O=S(=O)(c2cc1C(=O)C(=O)N(c1cc2)C)N4C(COc3ccccc3)CCC4
CACTVS 3.341CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[CH]3COc4ccccc4
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)N3CCCC3COc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)[N@@]3CCC[C@H]3COc4ccccc4

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InChI

InChI 1.03InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1

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InChIKey

InChI 1.03PFAYCUAUBOGVDX-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-1H-indole-2,3-dione
OpenEye OEToolkits 1.5.01-methyl-5-[(1R,2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-indole-2,3-dione

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PDB entries

Showing all 1 items

PDB-1gfw:
THE 2.8 ANGSTROM CRYSTAL STRUCTURE OF CASPASE-3 (APOPAIN OR CPP32)IN COMPLEX WITH AN ISATIN SULFONAMIDE INHIBITOR.

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