Chemical Components in the PDB

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YJO : Summary

Code

YJO

One-letter code

X

Molecule name

(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [1-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-1,2,3-triazol-4-yl]-oxidanyl-phenyl-sulfanium

Formula

C20 H28 N3 O10 S2

Formal charge

1

Molecular weight

534.58 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)[S+](O)c4ccccc4)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[S+](c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)[S@+](O)c4ccccc4)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[S@+](c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O

IUPAC InChI

InChI=1S/C20H28N3O10S2/c24-7-10-14(26)13(23-6-12(21-22-23)35(31)9-4-2-1-3-5-9)16(28)19(32-10)34-20-18(30)17(29)15(27)11(8-25)33-20/h1-6,10-11,13-20,24-31H,7-8H2/q+1/t10-,11-,13+,14+,15-,16-,17+,18-,19+,20+,35-/m1/s1

IUPAC InChI key

CNUXDWRJKZUXTP-HFTUCEKPSA-N
YJO

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-19

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned