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- ChemComp-4IX: (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4IX
NameName: (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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Chemical information

Composition
Formula: C21H31N5O8 / Number of atoms: 65 / Formula weight: 481.5 / Formal charge: 0
Others

7p1p

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4IX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P1P
History
Create componentJul 2, 2021
Initial releaseDec 29, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1O[CH](OCCCCc2cn(CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(c(nc1CCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O

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InChI

InChI 1.03InChI=1S/C21H31N5O8/c27-12-17-18(29)19(30)20(31)21(34-17)33-9-2-1-4-14-11-26(25-24-14)8-3-5-13-6-7-16(28)15(23-13)10-22-32/h6-7,10-11,17-21,27-32H,1-5,8-9,12H2/b22-10-/t17-,18-,19+,20-,21-/m1/s1

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InChIKey

InChI 1.03XSKZXNAZWMWYGQ-WXHIOXNPSA-N

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PDB entries

Showing all 1 items

PDB-7p1p:
Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime

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