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- ChemComp-92C: (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 92C
NameName: (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C13H10ClN3O / Number of atoms: 28 / Formula weight: 259.691 / Formal charge: 0
Others

5yvb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 92C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YVB
History
Create componentNov 30, 2017
Initial releaseDec 5, 2018
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 12.01c32\C(=C\c1cnn(C)c1)C(Nc2ccc(c3)Cl)=O
CACTVS 3.385Cn1cc(cn1)C=C2C(=O)Nc3ccc(Cl)cc23
OpenEye OEToolkits 2.0.6Cn1cc(cn1)C=C2c3cc(ccc3NC2=O)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23
OpenEye OEToolkits 2.0.6Cn1cc(cn1)/C=C\2/c3cc(ccc3NC2=O)Cl

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InChI

InChI 1.03InChI=1S/C13H10ClN3O/c1-17-7-8(6-15-17)4-11-10-5-9(14)2-3-12(10)16-13(11)18/h2-7H,1H3,(H,16,18)/b11-4-

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InChIKey

InChI 1.03XTIZRVLWRIWWNV-WCIBSUBMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 2.0.6(3~{Z})-5-chloranyl-3-[(1-methylpyrazol-4-yl)methylidene]-1~{H}-indol-2-one

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PDB entries

Showing all 1 items

PDB-5yvb:
Structure of CaMKK2 in complex with CKI-011

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