Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03245"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdfs:label |
"S-4-Nitrobutyryl-Coa"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the acyl coas. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.
Acyl CoAs
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Purine Ribonucleoside Diphosphates
Glycoamino Acids and Derivatives
Beta Amino Acids and Derivatives
Organic Pyrophosphates
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
N-substituted Imidazoles
Primary Aromatic Amines
Organic Phosphoric Acids
Organophosphate Esters
Thioesters
Oxolanes
Tetrahydrofurans
Thiocarboxylic Acid Esters
Secondary Carboxylic Acid Amides
Secondary Alcohols
Ethers
Carboxylic Acids
Enolates
Polyamines
Aldehydes
purine ribonucleoside diphosphate
glyco amino acid
beta amino acid or derivative
organic pyrophosphate
purine
imidazopyrimidine
aminopyrimidine
phosphoric acid ester
primary aromatic amine
organic phosphate
pyrimidine
n-substituted imidazole
carboxylic-thioester
azole
oxolane
imidazole
tetrahydrofuran
secondary alcohol
carboxamide group
secondary carboxylic acid amide
thiocarboxylic acid ester
polyamine
thiocarboxylic acid derivative
carboxylic acid derivative
carboxylic acid
enolate
ether
primary amine
amine
alcohol
organonitrogen compound
aldehyde
logP
1.84
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
3.64e+00 g/l
ALOGPS
IUPAC Name
{4-[(2-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl}(hydroxy)nitroso
ChemAxon
Traditional IUPAC Name
4-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutyl(hydroxy)nitroso
ChemAxon
Molecular Weight
883.629
ChemAxon
Monoisotopic Weight
883.149976428
ChemAxon
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N](O)=O
ChemAxon
Molecular Formula
C25H42N8O19P3S
ChemAxon
InChI
InChI=1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18+,19-,20-,24+/m0/s1
ChemAxon
InChIKey
InChIKey=LXDJZADOCCLHJS-NEQUNHHKSA-N
ChemAxon
Polar Surface Area (PSA)
420.14
ChemAxon
Refractivity
187.81
ChemAxon
Polarizability
78.16
ChemAxon
Rotatable Bond Count
24
ChemAxon
H Bond Acceptor Count
0
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
0.82
ChemAxon
pKa (strongest basic)
4.96
ChemAxon
Physiological Charge
-5
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Substance
46505726
PDB
NBC
BE0001921
Glutaryl-CoA dehydrogenase, mitochondrial
Human
# 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
Glutaryl-CoA dehydrogenase, mitochondrial
Lipid transport and metabolism
Catalyzes the oxidative decarboxylation of glutaryl-CoA to crotonyl-CoA and CO(2) in the degradative pathway of L-lysine, L-hydroxylysine, and L-tryptophan metabolism. It uses electron transfer flavoprotein as its electron acceptor. The short isoform is inactive
GCDH
19p13.2
Mitochondrion; mitochondrial matrix
None
8.15
48128.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4189
GenAtlas
GCDH
GeneCards
GCDH
GenBank Gene Database
U69141
GenBank Protein Database
1549327
UniProtKB
Q92947
UniProt Accession
GCDH_HUMAN
EC 1.3.99.7
GCD
Glutaryl-CoA dehydrogenase, mitochondrial precursor
>Glutaryl-CoA dehydrogenase, mitochondrial precursor
MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQL
TTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSS
VAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLT
EPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEK
GMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWG
VLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQD
KAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIH
ALILGRAITGIQAFTASK
>1317 bp
ATGGCCCTGAGAGGCGTCTCCGTGCGGCTGCTGAGCCGCGGACCCGGCCTGCACGTCCTT
CGCACGTGGGTCTCGTCGGCGGCGCAGACCGAGAAAGGCGGGAGAACACAGAGCCAACTG
GCTAAGTCCTCGCGTCCCGAGTTTGACTGGCAGGACCCGCTGGTGCTGGAGGAGCAGCTG
ACCACAGATGAGATCCTCATCAGGGACACCTTCCGCACCTACTGCCAGGAGAGACTCATG
CCTCGCATCCTGTTGGCCAATCGCAACGAAGTTTTTCATCGGGAGATCATTTCGGAGATG
GGGGAGTTGGGTGTGCTGGGCCCCACCATCAAAGGATATGGCTGTGCTGGGGTTTCGTCT
GTGGCCTATGGGCTCCTGGCCCGAGAGCTGGAGCGGGTGGACAGTGGCTACAGGTCGGCG
ATGAGTGTCCAGTCCTCCCTCGTCATGCACCCTATCTATGCCTATGGCAGCGAGGAACAG
CGGCAGAAGTACCTGCCCCAGCTGGCCAAGGGGGAGCTCCTGGGCTGCTTCGGGCTCACA
GAGCCCAACAGCGGAAGTGACCCCAGCAGCATGGAGACCAGAGCCCACTACAACTCATCC
AACAAGAGCTACACCCTCAATGGGACCAAGACCTGGATCACGAACTCGCCTATGGCCGAT
CTGTTTGTAGTGTGGGCTCGGTGTGAAGATGGCTGCATTCGGGGCTTCCTGCTGGAGAAG
GGGATGCGGGGTCTCTCGGCCCCCAGGATCCAGGGCAAGTTCTCGCTGCGGGCCTCAGCC
ACAGGCATGATCATCATGGACGGTGTGGAGGTGCCAGAGGAGAATGTGCTCCCTGGTGCA
TCCAGCCTGGGGGGTCCCTTCGGCTGCCTGAACAACGCCCGGTACGGCATCGCGTGGGGC
GTGCTTGGAGCTTCGGAGTTCTGCTTGCACACAGCCCGGCAGTACGCCCTCGACAGGATG
CAGTTTGGTGTCCCACTGGCCAGGAACCAGCTGATTCAGAAGAAGCTGGCAGACATGCTC
ACTGAGATTACCCTGGGCCTTCACGCCTGCCTGCAGCTCGGCCGCTTGAAGGACCAGGAC
AAGGCTGCCCCCGAGATGGTTTCTCTGCTGAAGAGGAATAACTGTGGGAAAGCCCTGGAC
ATCGCCCGCCAGGCCCGAGACATGCTGGGGGGGAATGGGATTTCTGACGAGTATCACGTG
ATCCGGCACGCCATGAACCTGGAGGCCGTGAACACCTACGAAGGTACACATGACATTCAC
GCCCTGATCCTTGGGAGAGCTATCACGGGAATCCAGGCGTTCACGGCCAGCAAGTGA
PF00441
Acyl-CoA_dh_1
PF02770
Acyl-CoA_dh_M
PF02771
Acyl-CoA_dh_N
function
catalytic activity
function
oxidoreductase activity
function
oxidoreductase activity, acting on the CH-CH group of donors
function
acyl-CoA dehydrogenase activity
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object