ABC

MODIFIED ACARBOSE HEXASACCHARIDE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where ABC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	127
Chiral Atom Count	29
Bond Count	132
Aromatic Bond Count	0

2D diagram of ABC

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Chemical Component Summary
Name	MODIFIED ACARBOSE HEXASACCHARIDE
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
Formula	C₃₇ H₆₃ N O₂₆
Molecular Weight	937.887
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C1C(O)C(O)C(O)OC1C)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO
SMILES	CACTVS	3.341	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
SMILES	OpenEye OEToolkits	1.5.0	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)C)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)CO
Canonical SMILES	CACTVS	3.341	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
Canonical SMILES	OpenEye OEToolkits	1.5.0	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	InChI	1.03	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	InChI	1.03	YXELUDMUQSCWQW-HCVSURSQSA-N

Drug Info: DrugBank

DrugBank ID	DB03617
Name	Modified Acarbose Hexasaccharide
Groups	experimental
Synonyms	Modified Acarbose Hexasaccharide

Related Resource References

Resource Name	Reference
PubChem	449600

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.