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- ChemComp-R48: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R48
NameName: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Synonyms: 1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea

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Chemical information

Composition
Formula: C29H30N8O / Number of atoms: 68 / Formula weight: 506.602 / Formal charge: 0
Others

3gcu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R48 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GCU
History
Create componentMar 6, 2009
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(Nc3cccc(Nc2ncnc1c2cc(N)cc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4c5cc(ccc5ncn4)N

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4c5cc(ccc5ncn4)N

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InChI

InChI 1.03InChI=1S/C29H30N8O/c1-18-8-11-22(12-9-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-7-5-6-20(15-21)33-27-23-14-19(30)10-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)

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InChIKey

InChI 1.03NTLVXUKPLVSAJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits 1.5.01-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]urea

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PDB entries

Showing all 1 items

PDB-3gcu:
Human P38 MAP kinase in complex with RL48

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