PDB Chemical Component ABC

Ideal Model

Chemical Description

Name MODIFIED ACARBOSE HEXASACCHARIDE
Formula C37 H63 N O26
Formal charge 0
Molecular weight 937.887 g/mol
Component type SACCHARIDE

Chemical features

Atom count 127
Chiral atom count 29
Chiral atoms C1G C2G C3G C4G C5G C1H C2H C3H C4H C5H C1I C2I C3I C4I C1J C2J C3J C4J C5J C1K C2K C3K C4K C5K C1L C2L C3L C4L C5L
Observed leaving atoms O1L
Bond count 132
Aromatic bond count 0

Chemical Identifiers

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

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILES (CACTVS) C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](C)O[CH](O)[CH](O)[CH]6O)[CH](O)[CH]4O)C=C3CO)[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)C)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)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O)O)CO
InChI descriptor InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,12+,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1
InChIKey descriptor YXELUDMUQSCWQW-HCVSURSQSA-N

Status Information

Last modified 2011-06-04
Created 1999-07-08
Release status REL
Model PDB code 7TAA
Processing site RCSB