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- ChemComp-60K: (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 60K
NameName: (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid

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Chemical information

Composition
Formula: C15H12N4O5S / Number of atoms: 37 / Formula weight: 360.345 / Formal charge: 0
Others

3srl
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 60K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SRL
History
Create componentJul 13, 2011
Initial releaseMay 8, 2013
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)O
CACTVS 3.370N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(O)=O)cc1
OpenEye OEToolkits 1.7.2c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
OpenEye OEToolkits 1.7.2c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)

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InChIKey

InChI 1.03JHTDQQNFBRWRSP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid
OpenEye OEToolkits 1.7.2(3Z)-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-carboxylic acid

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PDB entries

Showing all 2 items

PDB-4fku:
Crystal structure of the cdk2 in complex with oxindole inhibitor

PDB-4fx3:
Crystal Structure of the CDK2/Cyclin A complex with oxindole inhibitor

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