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- ChemComp-E6P: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6P
NameName: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

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Chemical information

Composition
Formula: C28H41ClN4O3 / Number of atoms: 77 / Formula weight: 517.103 / Formal charge: 0
Others

5qd5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E6P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QD5
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(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3cc(ccc3)C(C)C)O)C)Cl
CACTVS 3.385CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1
OpenEye OEToolkits 2.0.6CC1CCOCCCCNc2cc(cc(n2)Cl)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1
OpenEye OEToolkits 2.0.6C[C@@H]1CCOCCCCNc2cc(cc(n2)Cl)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O

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InChI

InChI 1.03InChI=1S/C28H41ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,14-16,19-20,24-25,30,34H,4-5,9-13,17-18H2,1-3H3,(H,31,33)(H,32,35)/t20-,24+,25-/m1/s1

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InChIKey

InChI 1.03MHXXUEKCLLRUIA-DCEDVJGZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
OpenEye OEToolkits 2.0.6(10~{S},12~{S})-17-chloranyl-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

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PDB entries

Showing all 1 items

PDB-5qd5:
Crystal structure of BACE complex with BMC009

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