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- ChemComp-5BE: 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BE
NameName: 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C21H28N6O / Number of atoms: 56 / Formula weight: 380.487 / Formal charge: 0
Others

3nlb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NLB
History
Create componentJun 23, 2010
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 12.01O=C(c3c(c2nc1cc(ccc1n2)C(C)C)nnc3C)NC4CCN(C)CC4
CACTVS 3.370CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4
OpenEye OEToolkits 1.7.0Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(=O)NC4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.370CC(C)c1ccc2[nH]c(nc2c1)c3[nH]nc(C)c3C(=O)NC4CCN(C)CC4
OpenEye OEToolkits 1.7.0Cc1c(c([nH]n1)c2[nH]c3ccc(cc3n2)C(C)C)C(=O)NC4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C21H28N6O/c1-12(2)14-5-6-16-17(11-14)24-20(23-16)19-18(13(3)25-26-19)21(28)22-15-7-9-27(4)10-8-15/h5-6,11-12,15H,7-10H2,1-4H3,(H,22,28)(H,23,24)(H,25,26)

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InChIKey

InChI 1.03PFGGMNGDLVJXNC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-N-(1-methylpiperidin-4-yl)-5-[5-(propan-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.03-methyl-N-(1-methylpiperidin-4-yl)-5-(5-propan-2-yl-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3nlb:
Novel kinase profile highlights the temporal basis of context dependent checkpoint pathways to cell death

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