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QWG : Summary
Code
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QWG
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One-letter code
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X
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Molecule name
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(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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Systematic names
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Formula
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C22 H37 N3 O14 S2
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Formal charge
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0
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Molecular weight
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631.671 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1nn(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 |
SMILES
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CACTVS |
3.385 |
CO[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 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COC1C(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 |
Canonical SMILES
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CACTVS |
3.385 |
CO[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 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CO[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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IUPAC InChI | InChI=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 |
IUPAC InChI key | NRANZAMORPDRSV-CBEZMCEXSA-N |
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wwPDB Information |
Atom count
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78 (41 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2020-01-08
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Last modified at
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2020-10-23
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Status
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Released
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Obsoleted
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Not Assigned
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