PRD_900074

4-deoxy-beta-lactose

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

PRD_900074 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GA8.

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1 entry where PRD_900074 is present

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	9
Bond Count	45
Aromatic Bond Count	0

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Chemical Component Summary
Name	4-deoxy-beta-lactose
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Formula	C₁₂ H₂₂ O₁₀
Molecular Weight	326.297
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC2C(OC1OC(CO)CC(O)C1O)C(OC(O)C2O)CO
SMILES	CACTVS	3.341	OC[CH]1C[CH](O)[CH](O)[CH](O1)O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO
SMILES	OpenEye OEToolkits	1.5.0	C1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)O)CO)CO
Canonical SMILES	CACTVS	3.341	OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O1)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO
InChI	InChI	1.03	InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,1 1+,12-/m0/s1
InChIKey	InChI	1.03	DSYGIMVFFQCOQZ-KYYLAPRMSA-N

Drug Info: DrugBank

DrugBank ID	DB02065
Name	4-Deoxylactose
Groups	experimental
Synonyms	4-Deoxylactose

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glycosyl transferase	MDIVFAADDNYAAYLCVAAKSVEAAHPDTEIRFHVLDAGISEANRAAVAA...	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