Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02135"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Xanthines
Organic Compounds
Heterocyclic Compounds
Imidazopyrimidines
Purines and Purine Derivatives
Purinones
Pentoses
Pyrimidones
Organophosphate Esters
Organic Phosphoric Acids
N-substituted Imidazoles
Secondary Alcohols
1,2-Diols
Primary Alcohols
Polyamines
pyrimidone
saccharide
organic phosphate
phosphoric acid ester
monosaccharide
pyrimidine
n-substituted imidazole
imidazole
azole
secondary alcohol
polyol
1,2-diol
polyamine
primary alcohol
amine
alcohol
organonitrogen compound
logP
-1.4
ALOGPS
logS
-2.1
ALOGPS
Water Solubility
3.41e+00 g/l
ALOGPS
logP
-3.9
ChemAxon
IUPAC Name
(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid
ChemAxon
Traditional IUPAC Name
4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}butoxyphosphonic acid
ChemAxon
Molecular Weight
454.3264
ChemAxon
Monoisotopic Weight
454.11009411
ChemAxon
SMILES
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=O
ChemAxon
Molecular Formula
C14H23N4O11P
ChemAxon
InChI
InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1
ChemAxon
InChIKey
InChIKey=VBXZSBKAJFXURR-QXFUBDJGSA-N
ChemAxon
Polar Surface Area (PSA)
229.43
ChemAxon
Refractivity
106.28
ChemAxon
Polarizability
41.03
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
10
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
1.81
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
657028
PubChem Substance
46506635
PDB
TS1
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
"
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| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object