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- ChemComp-WA3: (2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: WA3
NameName: (2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5- ...Name: (2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol

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Chemical information

Composition
Formula: C42H68N6O27S4 / Number of atoms: 147 / Formula weight: 1217.273 / Formal charge: 0
Others

6vgf

Type: non-polymer / PDB classification: HETAIN / Three letter code: WA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VGF
History
Create componentJan 9, 2020
Initial releaseOct 28, 2020
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

ACDLabs 12.01C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C(C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC(C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C(SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CSCc3cn(C[CH]4O[CH](O[CH]5O[CH](Cn6cc(CSC[CH]7O[CH](S[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH](O)[CH]7O)nn6)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O)nn3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1c(nnn1CC2C(C(C(C(O2)OC3C(C(C(C(O3)Cn4cc(nn4)CSCC5C(C(C(C(O5)SC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)CSCC7C(C(C(C(O7)SC8C(C(C(C(O8)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C[C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H]7O[C@@H](S[C@@H]8O[C@@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)nn6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7c1c(nnn1C[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)Cn4cc(nn4)CSC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)S[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)CSC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)S[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C42H68N6O27S4/c49-5-15-21(53)27(59)33(65)39(71-15)78-41-35(67)29(61)23(55)17(73-41)9-76-7-11-1-47(45-43-11)3-13-19(51)25(57)31(63)37(69-13)75-38-32(64)26(58)20(52)14(70-38)4-48-2-12(44-46-48)8-77-10-18-24(56)30(62)36(68)42(74-18)79-40-34(66)28(60)22(54)16(6-50)72-40/h1-2,13-42,49-68H,3-10H2/t13-,14-,15-,16+,17-,18-,19-,20-,21+,22+,23-,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 1.03BEFBDKWEVXNDEF-GYSUOSJOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[4-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]methylsulfanylmethyl]-1,2,3-triazol-1-yl]methyl]-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[4-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]methylsulfanylmethyl]-1,2,3-triazol-1-yl]methyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-6vgf:
Peanut lectin complexed with divalent S-beta-D-thiogalactopyranosyl beta-D-glucopyranoside derivative (diSTGD)

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