PRD_900036

H type 2 antigen, beta anomer

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

PRD_900036 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1ZJ3.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count15
Bond Count73
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameH type 2 antigen, beta anomer
Systematic Name (OpenEye OEToolkits)N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-o xan-2-yl]oxy-oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide
FormulaC20 H35 N O15
Molecular Weight529.49
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NC3C(O)C(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)C(OC3O)CO)C
SMILESCACTVS3.341C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](O)[CH](NC(C)=O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O)O)O)O
Canonical SMILESCACTVS3.341 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[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]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)C O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)2 1-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyInChI1.03 PHTAQVMXYWFMHF-QVPNGJTFSA-N

Drug Info: DrugBank

DrugBank IDDB04678 
NameH TYPE II TRISACCHARIDE
Groups experimental
SynonymsH TYPE II TRISACCHARIDE

Drug Targets

NameTarget SequencePharmacological ActionActions
Histo-blood group ABO system transferaseMAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERG...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 5288910
ChEMBL CHEMBL1232343
ChEBI CHEBI:42088