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- ChemComp-E5V: (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5V
NameName: (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

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Chemical information

Composition
Formula: C28H39N3O6 / Number of atoms: 76 / Formula weight: 513.626 / Formal charge: 0
Others

5qcz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E5V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QCZ
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 12.01COCC4OCC(C(C2Cc3cccc(OCCCCNc1cc(COC)cc(c1)C(N2)=O)c3)O)NC4
CACTVS 3.385COC[CH]1CN[CH](CO1)[CH](O)[CH]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3
OpenEye OEToolkits 2.0.6COCc1cc2cc(c1)NCCCCOc3cccc(c3)CC(NC2=O)C(C4COC(CN4)COC)O

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1CN[C@H](CO1)[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(COC)cc(c4)C(=O)N2)c3
OpenEye OEToolkits 2.0.6COCc1cc2cc(c1)NCCCCOc3cccc(c3)C[C@H](NC2=O)[C@@H]([C@H]4CO[C@H](CN4)COC)O

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InChI

InChI 1.03InChI=1S/C28H39N3O6/c1-34-16-20-10-21-14-22(11-20)29-8-3-4-9-36-23-7-5-6-19(12-23)13-25(31-28(21)33)27(32)26-18-37-24(15-30-26)17-35-2/h5-7,10-12,14,24-27,29-30,32H,3-4,8-9,13,15-18H2,1-2H3,(H,31,33)/t24-,25+,26-,27+/m1/s1

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InChIKey

InChI 1.03ZMVXRCDFLHBKCX-RAVGUYNFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
OpenEye OEToolkits 2.0.6(4~{S})-19-(methoxymethyl)-4-[(~{S})-[(3~{R},6~{R})-6-(methoxymethyl)morpholin-3-yl]-oxidanyl-methyl]-11-oxa-3,16-diazatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one

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PDB entries

Showing all 1 items

PDB-5qcz:
Crystal structure of BACE complex with BMC015

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