Chemical Components in the PDB

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NSQ : Summary

Code

NSQ

One-letter code

X

Molecule name

4-nitrophenyl alpha-D-6-sulfoquinovoside

Synonyms

4-NITROPHENYL-ALPHA-D-SULFOQUINOVOSIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [(2S,3S,4S,5R,6R)-6-(4-nitrophenoxy)-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Formula

C12 H15 N O10 S

Formal charge

0

Molecular weight

365.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](C[S](O)(=O)=O)O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CS(=O)(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS(=O)(=O)O)O)O)O

IUPAC InChI

InChI=1S/C12H15NO10S/c14-9-8(5-24(19,20)21)23-12(11(16)10(9)15)22-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12+/m1/s1

IUPAC InChI key

JRVQBBIDMNDOQV-ZIQFBCGOSA-N
NSQ

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

G6D

Defined at

2015-08-28

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned