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- ChemComp-6VU: 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-mo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VU
NameName: 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

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Chemical information

Composition
Formula: C27H41N5O4 / Number of atoms: 77 / Formula weight: 499.646 / Formal charge: 0
Others

5kot

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KOT
History
Create componentJul 6, 2016
Initial releaseJul 5, 2017
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / 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

CACTVS 3.385COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.5CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC

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SMILES CANONICAL

CACTVS 3.385COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.5CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC

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InChI

InChI 1.03InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1

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InChIKey

InChI 1.03RHIBAIKQWJNESW-YADHBBJMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5kot:
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor

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