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- ChemComp-L0E: 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0E
NameName: 4-[(2-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-benzimidazol-5-yl)methyl]morpholin-4-ium

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Chemical information

Composition
Formula: C22H24N7O2 / Number of atoms: 55 / Formula weight: 418.472 / Formal charge: 1
Others

2w1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W1E
History
Create componentOct 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.341O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5

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SMILES CANONICAL

CACTVS 3.341O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5

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InChI

InChI 1.03InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1

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InChIKey

InChI 1.03SOTHNRIRXPUQEZ-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-2w1e:
Structure determination of Aurora Kinase in complex with inhibitor

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