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- ChemComp-66V: 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 66V
NameName: 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium

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Chemical information

Composition
Formula: C15H31N4O5 / Number of atoms: 55 / Formula weight: 347.43 / Formal charge: 1
Others

5i23

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I23
History
Create componentFeb 9, 2016
Modify chargeFeb 9, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N
OpenEye OEToolkits 2.0.4C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N
OpenEye OEToolkits 2.0.4C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO

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InChI

InChI 1.03InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1

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InChIKey

InChI 1.03KPTZFIOZQLVZBJ-SAAWNECCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
OpenEye OEToolkits 2.0.4azanylidene-[8-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]amino]octylimino]azanium

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PDB entries

Showing all 1 items

PDB-5i23:
Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with Cyclophellitol Aziridine probe CF022

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