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- ChemComp-U54: (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: U54
NameName: (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol

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Chemical information

Composition
Formula: C21H41N5O4 / Number of atoms: 71 / Formula weight: 427.581 / Formal charge: 0
Others

8cb6

Type: non-polymer / PDB classification: HETAIN / Three letter code: U54 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CB6
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 3.385NCCCCc1cn(CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
OpenEye OEToolkits 2.0.7c1c(nnn1CCCCCCCCNC2CC(C(C(C2CO)O)O)O)CCCCN

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SMILES CANONICAL

CACTVS 3.385NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1
OpenEye OEToolkits 2.0.7c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CCCCN

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InChI

InChI 1.06InChI=1S/C21H41N5O4/c22-10-6-5-9-16-14-26(25-24-16)12-8-4-2-1-3-7-11-23-18-13-19(28)21(30)20(29)17(18)15-27/h14,17-21,23,27-30H,1-13,15,22H2/t17-,18+,19-,20+,21+/m0/s1

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InChIKey

InChI 1.06IZNFXKUUDPEZNL-QGLKVJOYSA-N

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PDB entries

Showing all 1 items

PDB-8cb6:
Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in covalent complex with TAMRA tagged 1,6-Epi-cylcophellitol aziridine activity based probe

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