PRD_900034

thio-beta-cellobiose

Created:	2020-05-08
Last modified:	2020-07-29

PRD_900034 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4IPM.

Find Related PDB Entries
11 entries where PRD_900034 is present

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	10
Bond Count	46
Aromatic Bond Count	0

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Chemical Component Summary
Name	thio-beta-cellobiose
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxida nyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol
Formula	C₁₂ H₂₂ O₁₀ S
Molecular Weight	358.362
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)O)CO)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI	InChI	1.06	InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
InChIKey	InChI	1.06	VDQIIPZYLPYPNM-QRZGKKJRSA-N

Drug Info: DrugBank

DrugBank ID	DB03263
Name	Thiocellobiose
Groups	experimental
Synonyms	Thiocellobiose
Categories	Carbohydrates Glycosides Sulfur Compounds

Related Resource References

Resource Name	Reference
PubChem	446272

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.