SID

methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid

Created:	2009-07-24
Last modified:	2020-07-17

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1 entries where SID is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	6
Bond Count	48
Aromatic Bond Count	0

2D diagram of SID

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Chemical Component Summary
Name	methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
Synonyms	methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; 5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid
Systematic Name (OpenEye OEToolkits)	(2R,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-ethanoylsulfanyl-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid
Formula	C₁₄ H₂₃ N O₉ S
Molecular Weight	381.399
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(SCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C
SMILES	CACTVS	3.352	CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CSC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O
Canonical SMILES	CACTVS	3.352	CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CSC(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](CSC(=O)C)O)O)(C(=O)O)OC)O
InChI	InChI	1.03	InChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1
InChIKey	InChI	1.03	QHXQSHGOUBTADZ-KXEMTNKZSA-N

Related Resource References

Resource Name	Reference
PubChem	11825097

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.