PDB Chemical Component NG6

Ideal Model

Chemical Description

Name N-ACETYL-D-GALACTOSAMINE 6-SULFATE
Formula C8 H15 N O9 S
Formal charge 0
Molecular weight 301.271 g/mol
Component type D-SACCHARIDE

Chemical features

Atom count 34
Chiral atom count 5
Chiral atoms C1 C2 C3 C4 C5
Observed leaving atoms O1
Bond count 34
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-galactopyranose
Systematic name (OpenEye OEToolkits) [(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate

Chemical Descriptors

Stereo SMILES (CACTVS) CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@@H]1O
SMILES (CACTVS) CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
Stereo SMILES (OpenEye) CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
InChI descriptor InChI=1/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1/f/h9,14H
InChIKey descriptor WJFVEEAIYIOATH-QZIHQIKNDS

Status Information

Last modified 2008-10-14
Created 2000-12-12
Release status REL
Model PDB code 1HMW
Processing site RCSB