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- ChemComp-A9U: 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9U
NameName: 2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide

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Chemical information

Composition
Formula: C27H28N4O2 / Number of atoms: 61 / Formula weight: 440.537 / Formal charge: 0
Others

4a9u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9U
History
Create componentNov 28, 2011
Initial releaseOct 5, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(N)c1ccc2nc(nc2c1)c5ccc(OCC4CCN(Cc3ccccc3)CC4)cc5
CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC4)Cc5ccccc5)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5cc(ccc5n4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC4)Cc5ccccc5)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5cc(ccc5n4)C(=O)N

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InChI

InChI 1.03InChI=1S/C27H28N4O2/c28-26(32)22-8-11-24-25(16-22)30-27(29-24)21-6-9-23(10-7-21)33-18-20-12-14-31(15-13-20)17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17-18H2,(H2,28,32)(H,29,30)

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InChIKey

InChI 1.03LTUJRTNXSJGLBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 1.9.22-[4-[[1-(phenylmethyl)piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4a9u:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR

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