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- ChemComp-U4X: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pen... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4X
NameName: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol

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Chemical information

Composition
Formula: C26H33NO5 / Number of atoms: 65 / Formula weight: 439.544 / Formal charge: 0
Others

8cb1

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CB1
History
Create componentJan 25, 2023
Initial releaseSep 13, 2023
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]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O

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InChI

InChI 1.06InChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24+,25-,26-/m1/s1

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InChIKey

InChI 1.06ULWVXKHMHFFLQL-XDZVQPMWSA-N

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PDB entries

Showing all 1 items

PDB-8cb1:
Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-PNT-DNM 15

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