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- ChemComp-274: (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPIPERAZIN-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 274
NameName: (3Z)-N-(3-chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylene)-N-methyl-2-oxoindoline-5-sulfonamide
Synonyms: MET KINASE INHIBITOR

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Chemical information

Composition
Formula: C28H30ClN5O4S / Number of atoms: 69 / Formula weight: 568.087 / Formal charge: 0
Others

2j7t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 274 / Model coordinates PDB-ID: 2J7T
History
Create componentOct 17, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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=C(N1CCN(C)CC1)c5c(c(/C=C3/c2cc(ccc2NC3=O)S(=O)(=O)N(c4cccc(Cl)c4)C)nc5C)C
CACTVS 3.341CN1CCN(CC1)C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4ccc(cc34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)C=C3c4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c5)Cl

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)C(=O)c2c(C)[nH]c(\C=C\3C(=O)Nc4ccc(cc\34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)\C=C/3\c4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c5)Cl

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InChI

InChI 1.03InChI=1S/C28H30ClN5O4S/c1-17-25(30-18(2)26(17)28(36)34-12-10-32(3)11-13-34)16-23-22-15-21(8-9-24(22)31-27(23)35)39(37,38)33(4)20-7-5-6-19(29)14-20/h5-9,14-16,30H,10-13H2,1-4H3,(H,31,35)/b23-16-

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InChIKey

InChI 1.03FPYJSJDOHRDAMT-KQWNVCNZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-N-(3-chlorophenyl)-3-({3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylidene)-N-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
OpenEye OEToolkits 1.5.0(3Z)-N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazin-1-yl)carbonyl-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-2j7t:
Crystal structure of human serine threonine kinase-10 bound to SU11274

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