PRD_900049

H type 1 antigen, beta anomer

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

PRD_900049 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1ZI5.

Find Related PDB Entries
7 entries where PRD_900049 is present

Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	15
Bond Count	73
Aromatic Bond Count	0

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Chemical Component Summary
Name	H type 1 antigen, beta anomer
Systematic Name (OpenEye OEToolkits)	N-[6-(hydroxymethyl)-4-[6-(hydroxymethyl)-3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy- 2,5-bis(oxidanyl)oxan-3-yl]ethanamide
Formula	C₂₀ H₃₅ N O₁₅
Molecular Weight	529.49
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC3C(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)C(O)C(OC3O)CO)C
SMILES	CACTVS	3.370	C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](O)[CH](CO)O[CH](O)[CH]3NC(C)=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)O)O)O)O
Canonical SMILES	CACTVS	3.370	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](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H](O)[ C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)O)O)O)O
InChI	InChI	1.03	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)35-16-9(21-6(2)24)18(31)33-8(4-23) 12(16)27/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
InChIKey	InChI	1.03	MGSDFCKWGHNUSM-QVPNGJTFSA-N

Drug Info: DrugBank

DrugBank ID	DB04679
Name	Human blood group H type 1 trisaccharide
Groups	experimental
Synonyms	H type I trisaccharide H type I epitope alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc α-L-Fuc-(1→2)-β-D-Gal-(1→3)-β-D-GlcNAc αLFuc(1-2)βDGal(1-3)βDGlcNAc H type I globo-H Human blood group H type 1 trisaccharide
Categories	Antigens Antigens, Neoplasm Biological Factors Biomarkers Biomarkers, Tumor Epitopes

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Histo-blood group ABO system transferase	MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERG...	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