Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02693"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(4s,5s)-1,2-Dithiane-4,5-Diol"
|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
Dithianes
Organic Compounds
Heterocyclic Compounds
Dithianes
Secondary Alcohols
Organic Disulfides
1,2-Diols
Polyamines
organic disulfide
1,2-diol
secondary alcohol
polyamine
alcohol
logP
-0.44
ALOGPS
logS
-0.33
ALOGPS
Water Solubility
7.05e+01 g/l
ALOGPS
logP
-0.59
ChemAxon
IUPAC Name
(4R,5R)-1,2-dithiane-4,5-diol
ChemAxon
Traditional IUPAC Name
dithiane diol
ChemAxon
Molecular Weight
152.235
ChemAxon
Monoisotopic Weight
151.99657088
ChemAxon
SMILES
O[C@H]1CSSC[C@@H]1O
ChemAxon
Molecular Formula
C4H8O2S2
ChemAxon
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
ChemAxon
InChIKey
InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
37.27
ChemAxon
Polarizability
14.2
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
13.48
ChemAxon
pKa (strongest basic)
-3.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
ChEBI
32883
PubChem Compound
439407
PubChem Substance
46506792
ChemSpider
25754
PDB
D1D
BE0001270
6,7-dimethyl-8-ribityllumazine synthase
Mycobacterium tuberculosis
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
6,7-dimethyl-8-ribityllumazine synthase
Coenzyme transport and metabolism
Riboflavin synthase is a bifunctional enzyme complex catalyzing the formation of riboflavin from 5-amino-6-(1'-D)- ribityl-amino-2,4(1H,3H)-pyrimidinedione and L-3,4-dihydrohy-2- butanone-4-phosphate via 6,7-dimethyl-8-lumazine. The beta subunit catalyzes the condensation of 5-amino-6-(1'-D)-ribityl-amino- 2,4(1H,3H)-pyrimidinedione with L-3,4-dihydrohy-2-butanone-4- phosphate yielding 6,7-dimethyl-8-lumazine
ribH
None
5.15
16371.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842576
GenBank Protein Database
1542925
UniProtKB
P66034
UniProt Accession
RISB_MYCTU
DMRL synthase
EC 2.5.1.9
Lumazine synthase
Riboflavin synthase beta chain
>6,7-dimethyl-8-ribityllumazine synthase
MKGGAGVPDLPSLDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAI
EIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTN
TEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
>465 bp
GTGCCGGATCTGCCGTCGCTGGATGCGTCTGGTGTGCGGCTGGCGATTGTCGCCAGCAGC
TGGCACGGAAAGATCTGCGACGCGCTGTTGGACGGCGCCCGCAAGGTGGCCGCCGGGTGT
GGCCTCGATGACCCGACTGTGGTTCGGGTGCTCGGCGCGATCGAGATTCCGGTGGTGGCG
CAGGAATTGGCCCGCAATCATGATGCCGTCGTCGCACTTGGCGTCGTGATCCGCGGTCAG
ACACCACATTTCGACTACGTGTGCGATGCGGTAACCCAGGGACTGACCCGGGTATCGCTG
GATTCCTCGACGCCGATCGCCAACGGCGTGCTGACCACCAACACCGAGGAGCAGGCGCTG
GATCGGGCGGGGCTACCGACGTCGGCCGAGGACAAGGGCGCCCAGGCGACTGTGGCAGCC
CTGGCCACCGCGTTGACCCTGCGCGAGCTGCGCGCTCACTCGTGA
PF00885
DMRL_synthase
component
protein complex
component
unlocalized protein complex
component
riboflavin synthase complex
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
catalytic activity
function
riboflavin synthase activity
function
transferase activity
process
vitamin metabolism
process
water-soluble vitamin metabolism
process
riboflavin and derivative metabolism
process
physiological process
process
riboflavin metabolism
process
riboflavin biosynthesis
process
metabolism
process
cellular metabolism
"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object