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- ChemComp-K88: (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: K88
NameName: (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide

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Chemical information

Composition
Formula: C19H21N3O3S / Number of atoms: 47 / Formula weight: 371.453 / Formal charge: 0
Others

2wel

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K88 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WEL
History
Create componentMar 31, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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)(c1cc\2c(cc1)NC(=O)C/2=C/c3cc4c(n3)CCCC4)N(C)C
CACTVS 3.352CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2c1
OpenEye OEToolkits 1.6.1CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc3cc4c([nH]3)CCCC4)C(=O)N2

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SMILES CANONICAL

CACTVS 3.352CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=C\c3[nH]c4CCCCc4c3)/c2c1
OpenEye OEToolkits 1.6.1CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c3cc4c([nH]3)CCCC4)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-

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InChIKey

InChI 1.03LOGJQOUIVKBFGH-YBEGLDIGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
OpenEye OEToolkits 1.6.1(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-2wel:
Crystal structure of SU6656-bound calcium/calmodulin-dependent protein kinase II delta in complex with calmodulin

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