Chemical Components in the PDB

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GLS : Summary

Code

GLS

One-letter code

X

Molecule name

BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
OpenEye OEToolkits 1.5.0 (5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-10-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

Formula

C8 H12 N2 O7

Formal charge

0

Molecular weight

248.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(=O)NC21OC(C(O)C(O)C1O)CO
SMILES CACTVS 3.341 OC[CH]1O[C]2(NC(=O)NC2=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C2(O1)C(=O)NC(=O)N2)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)O)O

IUPAC InChI

InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8+/m1/s1

IUPAC InChI key

QRXBDPYWCAAAAI-WWHASAIZSA-N
GLS

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned