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- ChemComp-AQU: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQU
NameName: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea

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Chemical information

Composition
Formula: C28H28N8O / Number of atoms: 65 / Formula weight: 492.575 / Formal charge: 0
Others

3tz9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TZ9
History
Create componentOct 7, 2011
Initial releaseOct 5, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C(Nc3ccc(Nc2ncnc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C)(C)C
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5
OpenEye OEToolkits 1.7.2CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5
OpenEye OEToolkits 1.7.2CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4

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InChI

InChI 1.03InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)

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InChIKey

InChI 1.03SHTNULLAAVPXRC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
OpenEye OEToolkits 1.7.21-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3tz9:
Kinase domain of cSrc in complex with RL130

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