PRD_900011

beta-cellotetraose

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

PRD_900011 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3PFZ.

Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count20
Bond Count90
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebeta-cellotetraose
Systematic Name (OpenEye OEToolkits)(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trih ydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane- 2,3,4-triol
FormulaC24 H42 O21
Molecular Weight666.578
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO
SMILESCACTVS3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O)O[CH]4CO)[C H](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O
Canonical SMILESCACTVS3.341 OC[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](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@ H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 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@@ H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33 )43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,2 3+,24+/m1/s1
InChIKeyInChI1.03 LUEWUZLMQUOBSB-HGDSAIHNSA-N

Drug Info: DrugBank

DrugBank IDDB02717 
NameCellotetraose
Groups experimental
SynonymsCellotetraose
Categories
  • Biopolymers
  • Carbohydrates
  • Compounds used in a research, industrial, or household setting
  • Glucans
  • Macromolecular Substances
CAS number38819-01-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Cellulose 1,4-beta-cellobiosidaseMKFRRSICTAVLLAVLLTLLVPTSVFALEDNSSTLPPYKNDLLYERTFDE...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 5288428