Chemical Components in the PDB

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XTG : Summary

Code

XTG

One-letter code

X

Molecule name

4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE

Synonyms

4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-nitrophenyl 6-thio-6-S-alpha-D-xylopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylmethyl]oxane-3,4,5-triol

Formula

C17 H23 N O11 S

Formal charge

0

Molecular weight

449.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(O)C2O)cc3
SMILES CACTVS 3.341 O[CH]1CO[CH](SC[CH]2O[CH](Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1

IUPAC InChI key

HQYVHBCTLFPWRQ-ZMFOIVQCSA-N
XTG

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned