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- ChemComp-0SO: tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0SO
NameName: tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate

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Chemical information

Composition
Formula: C23H35N5O3 / Number of atoms: 66 / Formula weight: 429.556 / Formal charge: 0
Others

4f7l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0SO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F7L
History
Create componentMay 24, 2012
Initial releaseMay 1, 2013
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 12.01O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)

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InChIKey

InChI 1.03NTCPUSCJDOSUEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate
OpenEye OEToolkits 1.7.6tert-butyl N-[3-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]propyl]carbamate

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PDB entries

Showing all 1 items

PDB-4f7l:
Crystal structure of human CDK8/CYCC in complex with compound 2 (tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate)

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