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- ChemComp-1AW: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AW
NameName: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Synonyms: 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea

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Chemical information

Composition
Formula: C20H23N5O / Number of atoms: 49 / Formula weight: 349.43 / Formal charge: 0
Others

3f3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F3U
History
Create componentNov 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(Nc1ccccc1)Nc3cc(nn3c2cc(ccc2)N)C(C)(C)C
CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3

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InChI

InChI 1.03InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)

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InChIKey

InChI 1.03DHNYNLNKNQJSHF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
OpenEye OEToolkits 1.5.03-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-phenyl-urea

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PDB entries

Showing all 1 items

PDB-3f3u:
Kinase domain of cSrc in complex with inhibitor RL37 (Type III)

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