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- ChemComp-6S6: (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6S6
NameName: (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C15H28N4O6 / Number of atoms: 53 / Formula weight: 360.406 / Formal charge: 0
Others

5l9y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6S6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L9Y
History
Create componentJun 13, 2016
Initial releaseMay 31, 2017
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 3.385O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.5C(CCCCN=[N+]=[N-])CCCNC1C(C(C(C(C1O)O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.5C(CCCCN=[N+]=[N-])CCCN[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H28N4O6/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21/h9-14,17,20-23H,1-8H2,(H,24,25)/t9-,10+,11+,12-,13-,14-/m0/s1

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InChIKey

InChI 1.03HMWYQBVREFKFKY-KTEZLCCFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5l9y:
Crystal structure of human heparanase, in complex with glucuronic acid configured aziridine probe JJB355

PDB-5la7:
Crystal structure of human proheparanase, in complex with glucuronic acid configured aziridine probe JJB355

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