PDB Chemical Component ACG

Ideal Model

Chemical Description

Name MODIFIED ACARBOSE PENTASACCHARIDE
Formula C31 H53 N O22
Formal charge 0
Molecular weight 791.746 g/mol
Component type SACCHARIDE

Chemical features

Atom count 107
Chiral atom count 24
Chiral atoms C1A C2A C3A C4A C1B C2B C3B C4B C5B C1C C2C C3C C4C C5C C1D C2D C3D C4D C5D C1E C2E C3E C4E C5E
Observed leaving atoms O1D
Bond count 111
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(6-deoxy-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
Systematic name (OpenEye OEToolkits) (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILES (CACTVS) C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](N[CH]3[CH](C)O[CH](O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[CH]5CO)[CH](O)[CH]3O)C=C2CO)[CH](O)[CH](O)[CH]1O
Stereo SMILES (OpenEye) C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)CO
InChI descriptor InChI=1/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,10+,11-,12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
InChIKey descriptor QWNATFSCUHKKDP-WYKVUHPSBR

Status Information

Last modified 2008-10-14
Created 2002-07-08
Release status REL
Model PDB code 1LWJ
Processing site RCSB