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- ChemComp-E61: (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}am... -

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Basic information

EntryDatabase: PDB chemical components / ID: E61
NameName: (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

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Chemical information

Composition
Formula: C31H47N3O4 / Number of atoms: 85 / Formula weight: 525.723 / Formal charge: 0
Others

5qd1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QD1
History
Create componentDec 4, 2017
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01C2(CC(CCOCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C)O
CACTVS 3.385COCc1cc2NCCCCOCC[CH](C)C[CH](NC(=O)c(c1)c2)[CH](O)CNCc3cccc(c3)C(C)C
OpenEye OEToolkits 2.0.6CC1CCOCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC

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SMILES CANONICAL

CACTVS 3.385COCc1cc2NCCCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C
OpenEye OEToolkits 2.0.6C[C@@H]1CCOCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC

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InChI

InChI 1.03InChI=1S/C31H47N3O4/c1-22(2)26-9-7-8-24(15-26)19-32-20-30(35)29-14-23(3)10-13-38-12-6-5-11-33-28-17-25(21-37-4)16-27(18-28)31(36)34-29/h7-9,15-18,22-23,29-30,32-33,35H,5-6,10-14,19-21H2,1-4H3,(H,34,36)/t23-,29+,30-/m1/s1

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InChIKey

InChI 1.03IFMINNXVEWATNC-GOQOSDJISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
OpenEye OEToolkits 2.0.6(10~{S},12~{S})-17-(methoxymethyl)-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

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PDB entries

Showing all 1 items

PDB-5qd1:
Crystal structure of BACE complex with BMC011

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