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- ChemComp-SU9: (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: SU9
NameName: (3Z)-3-(1H-imidazol-5-ylmethylene)-5-methoxy-1H-indol-2(3H)-one
Synonyms: SU9516

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Chemical information

Composition
Formula: C13H11N3O2 / Number of atoms: 29 / Formula weight: 241.245 / Formal charge: 0
Others

1pf8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SU9 / Model coordinates PDB-ID: 1PF8
History
Create componentMay 27, 2003
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/1Nc3ccc(OC)cc3C\1=C/c2cncn2
CACTVS 3.341COc1ccc2NC(=O)C(=Cc3[nH]cnc3)c2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)C(=Cc3cnc[nH]3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.341COc1ccc2NC(=O)\C(=C/c3[nH]cnc3)c2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)/C(=C/c3cnc[nH]3)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-

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InChIKey

InChI 1.03QNUKRWAIZMBVCU-WCIBSUBMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.5.0(3Z)-3-(3H-imidazol-4-ylmethylidene)-5-methoxy-1H-indol-2-one

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PDB entries

Showing all 5 items

PDB-1pf8:
Crystal Structure of Human Cyclin-Dependent Kinase 2 Complexed with a Nucleoside Inhibitor

PDB-3py0:
CDK2 in complex with inhibitor SU9516

PDB-3py1:
CDK2 ternary complex with SU9516 and ANS

PDB-6guc:
CDK2/CyclinA in complex with SU9516

PDB-6yg4:
Crystal structure of MKK7 (MAP2K7) in complex with K00007

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