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- ChemComp-0SS: N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-ter... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0SS
NameName: N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide

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Chemical information

Composition
Formula: C36H49N9O2 / Number of atoms: 96 / Formula weight: 639.833 / Formal charge: 0
Others

4f6w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0SS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F6W
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(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC5
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46)

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InChIKey

InChI 1.03DWTWTHMDBSOYDZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4f6w:
Crystal structure of human CDK8/CYCC in complex with compound 1 (N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide)

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