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- ChemComp-E6S: (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: E6S
NameName: (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

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Chemical information

Composition
Formula: C29H49N3O4 / Number of atoms: 85 / Formula weight: 503.717 / Formal charge: 0
Others

5qd6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QD6
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(N(C(CCCCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)NC2=O)=O)C)C
CACTVS 3.385CC(C)c1cccc(CNCC(O)(O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1
OpenEye OEToolkits 2.0.6CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)(O)O)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cccc(CNCC(O)(O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
OpenEye OEToolkits 2.0.6C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)C(CNCc2cccc(c2)C(C)C)(O)O)C)C

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InChI

InChI 1.03InChI=1S/C29H49N3O4/c1-21(2)25-15-12-14-24(18-25)19-30-20-29(35,36)26-17-22(3)13-10-8-6-7-9-11-16-27(33)32(5)23(4)28(34)31-26/h12,14-15,18,21-23,26,30,35-36H,6-11,13,16-17,19-20H2,1-5H3,(H,31,34)/t22-,23+,26+/m1/s1

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InChIKey

InChI 1.03PVWMLHVFMZYBAR-UMFSSWHCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
OpenEye OEToolkits 2.0.6(3~{S},14~{R},16~{S})-16-[1,1-bis(oxidanyl)-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

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PDB entries

Showing all 1 items

PDB-5qd6:
Crystal structure of BACE complex with BMC004

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