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- ChemComp-6ZL: 2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ZL
NameName: 2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

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Chemical information

Composition
Formula: C43H80O22 / Number of atoms: 145 / Formula weight: 949.082 / Formal charge: 0
Others

5l27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L27
History
Create componentAug 1, 2016
Modify model coordinates codeSep 26, 2016
Initial releaseApr 12, 2017
External linksUniChem / ChemSpider / Nikkaji / 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

ACDLabs 12.01C(CCCC(COC1C(C(C(C(O1)CO)OC2OC(CO)C(O)C(O)C2O)O)O)(COC3C(C(C(C(O3)CO)OC4OC(CO)C(O)C(O)C4O)O)O)CCCCCCCC)CCCC
CACTVS 3.385CCCCCCCCC(CCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6CCCCCCCCC(CCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCC(CCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6CCCCCCCCC(CCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C43H80O22/c1-3-5-7-9-11-13-15-43(16-14-12-10-8-6-4-2,21-58-39-35(56)31(52)37(25(19-46)62-39)64-41-33(54)29(50)27(48)23(17-44)60-41)22-59-40-36(57)32(53)38(26(20-47)63-40)65-42-34(55)30(51)28(49)24(18-45)61-42/h23-42,44-57H,3-22H2,1-2H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1

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InChIKey

InChI 1.03GDAZOFIUKHGYGD-VLJUBQHSSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.6(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-2-octyl-decoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol

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PDB entries

Showing all 6 items

PDB-5l24:
Structure of CNTnw N149L in the intermediate 2 state

PDB-5l26:
Structure of CNTnw in an inward-facing substrate-bound state

PDB-5l27:
Structure of CNTnw N149L in the intermediate 1 state

PDB-5l2a:
Structure of CNTnw N149S,F366A in an outward-facing state

PDB-5l2b:
Structure of CNTnw N149S, E332A in an outward-facing state

PDB-5u9w:
Structure of CNTnw N149L in the intermediate 3 state

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