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- ChemComp-HK2: (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HK2
NameName: (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate

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Chemical information

Composition
Formula: C24H28N3O6 / Number of atoms: 61 / Formula weight: 454.496 / Formal charge: -1
Others

6q6n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q6N
History
Create componentDec 12, 2018
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / PubChem / 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](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4O)[O-])O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[C@H]1O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C@@H](C([C@H]([C@@H]4O)[O-])O)O)O

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InChI

InChI 1.03InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1

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InChIKey

InChI 1.03IXNAMNDUIMARJW-WVYLNQBTSA-N

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PDB entries

Showing all 1 items

PDB-6q6n:
Crystal structure of recombinant human beta-glucocerebrosidase in complex with biphenyl-cyclophellitol inhibitor (ME655)

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