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- ChemComp-X2K: (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: X2K
NameName: (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C15H15N3O / Number of atoms: 34 / Formula weight: 253.299 / Formal charge: 0
Others

2x2k

Type: non-polymer / PDB classification: HETAIN / Three letter code: X2K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X2K
History
Create componentJan 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C

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SMILES CANONICAL

CACTVS 3.352Cc1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C

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InChI

InChI 1.03InChI=1S/C15H15N3O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,16H2,1-2H3,(H,18,19)/b12-7-

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InChIKey

InChI 1.03XYONNOXYJMPBMA-GHXNOFRVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2x2k:
Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor

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