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- ChemComp-L0C: 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BE... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0C
NameName: 4-{[2-(4-{[(4-fluorophenyl)carbonyl]amino}-1H-pyrazol-3-yl)-1H-benzimidazol-6-yl]methyl}morpholin-4-ium

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Chemical information

Composition
Formula: C22H22FN6O2 / Number of atoms: 53 / Formula weight: 421.447 / Formal charge: 1
Others

2w1c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W1C
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 3.341Fc1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)Nc2c[nH]nc2c3[nH]c4cc(ccc4n3)C[NH]5CCOCC5)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)Nc2c[nH]nc2c3[nH]c4cc(ccc4n3)C[NH]5CCOCC5)F

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InChI

InChI 1.03InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1

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InChIKey

InChI 1.03AKIIIZOJWRPEPQ-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-2w1c:
Structure determination of Aurora Kinase in complex with inhibitor

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