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- ChemComp-QUD: 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QUD
NameName: 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium

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Chemical information

Composition
Formula: C29H37N4O2 / Number of atoms: 72 / Formula weight: 473.63 / Formal charge: 1
Others

2wjo

Type: non-polymer / PDB classification: HETAIN / Three letter code: QUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WJO
History
Create componentMay 28, 2009
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 10.04O=C(NCC([n+]2cc3cc(Oc1ccccc1)ccc3nc2N)C4CCCCC4)C5CCCCC5
CACTVS 3.352Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[CH](CNC(=O)C4CCCCC4)C5CCCCC5
OpenEye OEToolkits 1.6.1c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)C(CNC(=O)C4CCCCC4)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.352Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5
OpenEye OEToolkits 1.6.1c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5

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InChI

InChI 1.03InChI=1S/C29H36N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)20-33(29)27(21-10-4-1-5-11-21)19-31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,20-22,27,30H,1-2,4-7,10-13,19H2,(H,31,34)/p+1/t27-/m0/s1

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InChIKey

InChI 1.03JJSGXQVHJOYNEC-MHZLTWQESA-O

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SYSTEMATIC NAME

ACDLabs 10.042-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium
OpenEye OEToolkits 1.6.1N-[(2R)-2-(2-amino-6-phenoxy-quinazolin-3-ium-3-yl)-2-cyclohexyl-ethyl]cyclohexanecarboxamide

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PDB entries

Showing all 1 items

PDB-2wjo:
human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H-quinazolin-3-yl)-2 -cyclohexyl-ethyl)- amide

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