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- ChemComp-R24: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitr... -

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Basic information

EntryDatabase: PDB chemical components / ID: R24
NameName: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea

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Chemical information

Composition
Formula: C30H29N7O3 / Number of atoms: 69 / Formula weight: 535.596 / Formal charge: 0
Others

3hv5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R24 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HV5
History
Create componentJun 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 10.04[O-][N+](=O)c5cc1c(nccc1Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)cc5
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C30H29N7O3/c1-19-8-10-22(11-9-19)36-28(18-27(35-36)30(2,3)4)34-29(38)33-21-7-5-6-20(16-21)32-26-14-15-31-25-13-12-23(37(39)40)17-24(25)26/h5-18H,1-4H3,(H,31,32)(H2,33,34,38)

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InChIKey

InChI 1.03CWMPJFRIKZETON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
OpenEye OEToolkits 1.5.03-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[3-[(6-nitroquinolin-4-yl)amino]phenyl]urea

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PDB entries

Showing all 1 items

PDB-3hv5:
Human p38 MAP Kinase in Complex with RL24

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