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- ChemComp-3MR: (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3MR
NameName: (4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide

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Chemical information

Composition
Formula: C31H42N4O2 / Number of atoms: 79 / Formula weight: 502.691 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3MR / Ideal coordinates details: Corina V3.40
History
Create componentMay 31, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5
CACTVS 3.341CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N
OpenEye OEToolkits 1.5.0CN(C1CCCCC1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5

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SMILES CANONICAL

CACTVS 3.341CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N
OpenEye OEToolkits 1.5.0CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5

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InChI

InChI 1.03InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1

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InChIKey

InChI 1.03JKQCQYBXDQPJNC-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide
OpenEye OEToolkits 1.5.0(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butanamide

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PDB entries

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PDB-2q15:
Structure of BACE complexed to compound 3a

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