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- ChemComp-0UU: methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzim... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UU
NameName: methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate

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Chemical information

Composition
Formula: C28H34N4O3 / Number of atoms: 69 / Formula weight: 474.595 / Formal charge: 0
Others

4foc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0UU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FOC
History
Create componentJun 22, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem_TPharma / 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(OC)C5CCC(n2c(nc1ccc(cc12)CN3CCCCC3)NC(=O)c4ccccc4)CC5
CACTVS 3.370COC(=O)[CH]1CC[CH](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24
OpenEye OEToolkits 1.7.6COC(=O)C1CCC(CC1)n2c3cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24
OpenEye OEToolkits 1.7.6COC(=O)C1CCC(CC1)n2c3cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5

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InChI

InChI 1.03InChI=1S/C28H34N4O3/c1-35-27(34)22-11-13-23(14-12-22)32-25-18-20(19-31-16-6-3-7-17-31)10-15-24(25)29-28(32)30-26(33)21-8-4-2-5-9-21/h2,4-5,8-10,15,18,22-23H,3,6-7,11-14,16-17,19H2,1H3,(H,29,30,33)/t22-,23+

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InChIKey

InChI 1.03NFTRTTWPZBZTLY-ZRZAMGCNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate
OpenEye OEToolkits 1.7.6methyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate

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PDB entries

Showing all 1 items

PDB-4foc:
Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2

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