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- ChemComp-QWG: (2R,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: QWG
NameName: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl] ...Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-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)

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Chemical information

Composition
Formula: C22H37N3O14S2 / Number of atoms: 78 / Formula weight: 631.671 / Formal charge: 0
Others

6vc4

Type: non-polymer / PDB classification: HETAIN / Three letter code: QWG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VC4
History
Create componentJan 8, 2020
Initial releaseOct 28, 2020
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

ACDLabs 12.01n1nn(cc1CSCC2C(C(C(C(O2)SC3C(C(C(C(CO)O3)O)O)O)O)O)O)CC4C(O)C(O)C(C(OC)O4)O
CACTVS 3.385CO[CH]1O[CH](Cn2cc(CSC[CH]3O[CH](S[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]3O)nn2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)Cn2cc(nn2)CSCC3C(C(C(C(O3)SC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1O[C@H](Cn2cc(CSC[C@H]3O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc(nn2)CSC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H37N3O14S2/c1-36-20-17(33)14(30)11(27)8(37-20)3-25-2-7(23-24-25)5-40-6-10-13(29)16(32)19(35)22(39-10)41-21-18(34)15(31)12(28)9(4-26)38-21/h2,8-22,26-35H,3-6H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+/m1/s1

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InChIKey

InChI 1.03NRANZAMORPDRSV-CBEZMCEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-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~{S})-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-methoxy-oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-6vc4:
Peanut lectin complexed with S-beta-D-Thiogalactopyranosyl beta-D-glucopyranoside derivative (STGD)

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