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- ChemComp-X2M: (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: X2M
NameName: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
Commentinhibitor*YM

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Chemical information

Composition
Formula: C15H14N2O / Number of atoms: 32 / Formula weight: 238.284 / Formal charge: 0
Others

2x2m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X2M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X2M
History
Create componentJan 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / 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=C2C(\c1ccccc1N2)=C/c3c(cc(n3)C)C
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C

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SMILES CANONICAL

CACTVS 3.352Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1\C=C/2\c3ccccc3NC2=O)C

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InChI

InChI 1.03InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-

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InChIKey

InChI 1.03WUWDLXZGHZSWQZ-WQLSENKSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.6.1(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-2x2m:
Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor

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