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- ChemComp-L0G: 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0G
NameName: 2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium

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Chemical information

Composition
Formula: C19H25N7O2 / Number of atoms: 53 / Formula weight: 383.448 / Formal charge: 2
Others

2w1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W1G
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

ACDLabs 10.04O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)C[NH+]5CCOCC5
CACTVS 3.341O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
OpenEye OEToolkits 1.5.0c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5

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SMILES CANONICAL

CACTVS 3.341O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
OpenEye OEToolkits 1.5.0c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5

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InChI

InChI 1.03InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+2

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InChIKey

InChI 1.03LOLPPWBBNUVNQZ-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium
OpenEye OEToolkits 1.5.01-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea

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PDB entries

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PDB-2w1g:
Structure determination of Aurora Kinase in complex with inhibitor

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