Chemical Components in the PDB

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3LJ : Summary

Code

3LJ

One-letter code

X

Molecule name

2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose

Synonyms

N-acetyl-6-O-sulfo-alpha-D-glucosamine
2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose
2-amino-2-deoxy-6-O-sulfo-D-glucose
2-amino-2-deoxy-6-O-sulfo-glucose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R,6S)-5-azanyl-3,4,6-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate

Formula

C6 H13 N O8 S

Formal charge

0

Molecular weight

259.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O
SMILES CACTVS 3.385 N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
Canonical SMILES CACTVS 3.385 N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

IUPAC InChI key

MTDHILKWIRSIHB-UKFBFLRUSA-N
3LJ

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-12

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned