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- ChemComp-A9T: 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIM... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9T
NameName: 2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C27H27ClN4O2 / Number of atoms: 61 / Formula weight: 474.982 / Formal charge: 0
Others

4a9t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9T
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)c1cc2nc(nc2cc1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5
CACTVS 3.385NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4)Cc5ccc(Cl)cc5)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5ccc(cc5n4)C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4)Cc5ccc(Cl)cc5)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5ccc(cc5n4)C(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31)

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InChIKey

InChI 1.03LKKIDFQBVDANKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 1.9.22-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-1H-benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4a9t:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR

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