Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QG2 : Summary

Code

QG2

One-letter code

X

Molecule name

(2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Formula

C22 H27 N O19 S2

Formal charge

0

Molecular weight

673.575 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)Oc2cc(O[CH]3O[CH]([CH](O[CH]4O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]4N[S](O)(=O)=O)[CH](O)[CH]3O)C(O)=O)ccc12
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]4N[S](O)(=O)=O)[C@H](O)[C@H]3O)C(O)=O)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O

IUPAC InChI

InChI=1S/C22H27NO19S2/c1-7-4-12(24)39-10-5-8(2-3-9(7)10)38-22-17(28)16(27)18(19(42-22)20(29)30)41-21-13(23-43(31,32)33)15(26)14(25)11(40-21)6-37-44(34,35)36/h2-5,11,13-19,21-23,25-28H,6H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36)/t11-,13-,14-,15-,16-,17-,18+,19+,21-,22-/m1/s1

IUPAC InChI key

VWVHHIREMFENNG-XOAMEYKJSA-N
QG2

wwPDB Information

Atom count

71 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-16

Last modified at

2020-10-16

Status

Released

Obsoleted

Not Assigned