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- ChemComp-06F: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 06F
NameName: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea

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Chemical information

Composition
Formula: C32H35N5O2 / Number of atoms: 74 / Formula weight: 521.653 / Formal charge: 0
Others

3uvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 06F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UVR
History
Create componentDec 14, 2011
Initial releaseDec 14, 2012
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=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc5c(c4)CCCCC5=O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc5c(c4)CCCCC5=O

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InChI

InChI 1.03InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39)

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InChIKey

InChI 1.03ZPGBLWCHXWTWDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
OpenEye OEToolkits 1.7.61-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-[(5-oxidanylidene-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]urea

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PDB entries

Showing all 1 items

PDB-3uvr:
Human p38 MAP Kinase in Complex with KM064

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