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

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Basic information

EntryDatabase: PDB chemical components / ID: 1BU
NameName: 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
Synonyms: 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea

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Chemical information

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

3f3v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F3V
History
Create componentNov 5, 2008
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(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
CACTVS 3.341Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)N

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)N

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InChI

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

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InChIKey

InChI 1.03ZKESOLNZMJUNTF-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3f3v:
Kinase domain of cSrc in complex with inhibitor RL45 (Type II)

PDB-3f3w:
Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II)

PDB-3gcq:
Human P38 MAP kinase in complex with RL45

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