PRD_900012

beta-cyclodextrin

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

PRD_900012 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5MK9.

Chemical Details

Formal Charge0
Atom Count147
Chiral Atom Count35
Bond Count154
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebeta-cyclodextrin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC42 H70 O35
Molecular Weight1,134.984
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C21OC8C(C(C(OC7C(C(C(OC6C(C(C(OC5C(C(C(OC4C(C(C(OC3C(C(C(OC(C(C1O)O)C(CO)O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)OC6CO)O)O)OC7 CO)O)O)OC8CO)O)O
SMILESCACTVS3.385OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH ]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH]1[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.7C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO )CO)CO)CO)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H]2O[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[C@@H]4CO)O[C@H]5[C@H](O)[C@@H] (O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@ @H](O)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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[C @@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H ]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O
InChIInChI1.03 InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54) 76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)6 5-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,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-,38-,39-,40-,41-,42-/m1/s1
InChIKeyInChI1.03 WHGYBXFWUBPSRW-FOUAGVGXSA-N

Drug Info: DrugBank

DrugBank IDDB03995 
NameBetadex
Groups experimental
Synonyms
  • Cyclomaltoheptaose
  • Betadex sulfobutyl ether sodium
  • Cycloheptaglucan
  • Cyclodextrin B
  • Betadex
Categories
  • Carbohydrates
  • Compounds used in a research, industrial, or household setting
  • Cyclodextrins
  • Dextrins
  • Diet, Food, and Nutrition
CAS number7585-39-9

Drug Targets

NameTarget SequencePharmacological ActionActions
Neopullulanase 2MLLEAIFHEAKGSYAYPISETQLRVRLRAKKGDVVRCEVLYADRYASPEE...unknown
Maltose-binding periplasmic proteinMKIKTGARILALSALTTMMFSASALAKIEEGKLVIWINGDKGYNGLAEVG...unknown
Maltogenic amylaseMRKEAIHHRSTDNFAYAYDSETLHLRLQTKKNDVDHVELLFGDPYEWHDG...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 444041
ChEMBL CHEMBL415690
ChEBI CHEBI:495055
CCDC/CSD KIJSEC, CEQTUO, HAHVES, OFOHUM, OCIGAK, HAHVIW, BOBPEN, HOGCOV, UPULEX, NILQUV, AWITUY, AWIVAG, UBODEY, OXAFUQ01, UYOKEB, JENDEP
COD 4125217, 4123526, 7209603