SIO

methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid

Created:	2008-03-20
Last modified:	2020-07-17

Find Related PDB Entry
4 entries where SIO is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	6
Bond Count	53
Aromatic Bond Count	0

2D diagram of SIO

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms	methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
Systematic Name (OpenEye OEToolkits)	(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxy-propyl]-2-methoxy-oxane-2-carboxylic acid
Formula	C₁₆ H₂₅ N O₁₁
Molecular Weight	407.37
Type	D-SACCHARIDE, ALPHA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C
SMILES	CACTVS	3.370	CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
Canonical SMILES	CACTVS	3.370	CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
InChI	InChI	1.03	InChI=1S/C16H25NO11/c1-7(18)17-12-11(27-9(3)20)5-16(25-4,15(23)24)28-14(12)13(22)10(21)6-26-8(2)19/h10-14,21-22H,5-6H2,1-4H3,(H,17,18)(H,23,24)/t10-,11+,12-,13-,14-,16-/m1/s1
InChIKey	InChI	1.03	PJCATKAGSUTUJA-NVWMEEMDSA-N

Related Resource References

Resource Name	Reference
PubChem	24801866

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.