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- ChemComp-D42: 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: D42
NameName: 1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-C]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea
Synonyms: DPH-042562

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Chemical information

Composition
Formula: C21H23N7O2S / Number of atoms: 54 / Formula weight: 437.518 / Formal charge: 0
Others

2b52

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D42 / Model coordinates PDB-ID: 2B52
History
Create componentSep 28, 2005
Modify aromatic flagJun 4, 2011
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(NN1CCN(C)CC1)Nc2cccc3c2C(=O)c4c(nnc34)c5sc(nc5C)C
CACTVS 3.341CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

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InChIKey

InChI 1.03KRKQVGZXTNLQSV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
OpenEye OEToolkits 1.5.03-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

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PDB entries

Showing all 1 items

PDB-2b52:
Human cyclin dependent kinase 2 (CDK2) complexed with DPH-042562

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