Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02912"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
317-66-8
experimental
This compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Purine Ribonucleoside Diphosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Purine Ribonucleoside 3',5'-Bisphosphates
Glycoamino Acids and Derivatives
Beta Amino Acids and Derivatives
Organic Pyrophosphates
Aminopyrimidines and Derivatives
Organic Phosphoric Acids
Primary Aromatic Amines
Organophosphate Esters
Thioesters
Oxolanes
Tetrahydrofurans
Thiocarboxylic Acid Esters
Secondary Carboxylic Acid Amides
Secondary Alcohols
Ethers
Carboxylic Acids
Enolates
Polyamines
Aldehydes
glyco amino acid
beta amino acid or derivative
organic pyrophosphate
aminopyrimidine
primary aromatic amine
phosphoric acid ester
pyrimidine
organic phosphate
carboxylic-thioester
oxolane
tetrahydrofuran
secondary alcohol
secondary carboxylic acid amide
thiocarboxylic acid ester
carboxamide group
polyamine
thiocarboxylic acid derivative
carboxylic acid derivative
carboxylic acid
enolate
ether
primary amine
amine
alcohol
organonitrogen compound
aldehyde
logP
-0.08
ALOGPS
logS
-2.1
ALOGPS
Water Solubility
7.22e+00 g/l
ALOGPS
logP
-6
ChemAxon
IUPAC Name
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium
ChemAxon
Traditional IUPAC Name
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium
ChemAxon
Molecular Weight
823.597
ChemAxon
Monoisotopic Weight
823.141423115
ChemAxon
SMILES
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)[N+]1=c2ncnc(N)c2N=C1
ChemAxon
Molecular Formula
C24H40N7O17P3S
ChemAxon
InChI
InChI=1S/C24H39N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H7-,25,26,27,28,32,36,37,38,39,40,41,42,43)/p+1/t13-,17+,18-,19+,23+/m0/s1
ChemAxon
InChIKey
InChIKey=LWTHRDYFKLLFHX-ZAOFPIILSA-O
ChemAxon
Polar Surface Area (PSA)
361.18
ChemAxon
Refractivity
190.18
ChemAxon
Polarizability
73.41
ChemAxon
Rotatable Bond Count
21
ChemAxon
H Bond Acceptor Count
17
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
0.71
ChemAxon
pKa (strongest basic)
-3.8
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
ChEBI
15539
PubChem Compound
46936527
PubChem Substance
46506742
KEGG Compound
C00100
PDB
191
BE0002846
Propionyl-CoA carboxylase complex B subunit
Streptomyces coelicolor
unknown
Propionyl-CoA carboxylase complex B subunit
Involved in acetyl-CoA carboxylase activity
pccB
None
4.89
57160.0
Streptomyces coelicolor
GenBank Gene Database
AF113605
UniProtKB
Q9X4K7
UniProt Accession
Q9X4K7_STRCH
>Propionyl-CoA carboxylase complex B subunit
MSEPEEQQPDIHTTAGKLADLRRRIEEATHAGSARAVEKQHAKGKLTARERIDLLLDEGS
FVELDEFARHRSTNFGLDANRPYGDGVVTGYGTVDGRPVAVFSQDFTVFGGALGEVYGQK
IVKVMDFALKTGCPVVGINDSGGARIQEGVASLGAYGEIFRRNTHASGVIPQISLVVGPC
AGGAVYSPAITDFTVMVDQTSHMFITGPDVIKTVTGEDVGFEELGGARTHNSTSGVAHHM
AGDEKDAVEYVKQLLSYLPSNNLSEPPAFPEEADLAVTDEDAELDTIVPDSANQPYDMHS
VIEHVLDDAEFFETQPLFAPNILTGFGRVEGRPVGIVANQPMQFAGCLDITASEKAARFV
RTCDAFNVPVLTFVDVPGFLPGVDQEHDGIIRRGAKLIFAYAEATVPLITVITRKAFGGA
YDVMGSKHLGADLNLAWPTAQIAVMGAQGAVNILHRRTIADAGDDAEATRARLIQEYEDA
LLNPYTAAERGYVDAVIMPSDTRRHIVRGLRQLRTKRESLPPKKHGNIPL
>1593 bp
ATGTCCGAGCCGGAAGAGCAGCAGCCCGACATCCACACGACCGCGGGCAAGCTCGCGGAT
CTCAGGCGCCGTATCGAGGAAGCGACGCACGCCGGTTCCGCACGCGCCGTCGAGAAGCAG
CACGCCAAGGGCAAGCTGACGGCTCGTGAACGCATCGACCTCCTCCTCGACGAGGGTTCC
TTCGTCGAGCTGGACGAGTTCGCCCGGCACCGCTCCACCAACTTCGGCCTCGACGCCAAC
CGCCCCTACGGCGACGGCGTCGTCACCGGCTACGGCACCGTCGACGGCCGCCCCGTGGCC
GTCTTCTCCCAGGACTTCACCGTCTTCGGCGGCGCGCTGGGCGAGGTCTACGGCCAGAAG
ATCGTCAAGGTGATGGACTTCGCCCTCAAGACCGGCTGCCCGGTCGTCGGCATCAACGAC
TCCGGCGGCGCCCGCATCCAGGAGGGCGTGGCCTCCCTCGGCGCCTACGGCGAGATCTTC
CGCCGCAACACCCACGCCTCCGGCGTGATCCCGCAGATCAGCCTGGTCGTCGGCCCGTGT
GCGGGCGGCGCGGTGTACTCCCCCGCGATCACCGACTTCACGGTGATGGTGGACCAGACC
AGCCACATGTTCATCACCGGTCCCGACGTCATCAAGACGGTCACCGGCGAGGACGTCGGC
TTCGAGGAGCTGGGCGGCGCCCGCACCCACAACTCCACCTCGGGCGTGGCCCACCACATG
GCCGGCGACGAGAAGGACGCGGTCGAGTACGTCAAGCAGCTCCTGTCGTACCTGCCGTCC
AACAACCTCTCCGAGCCCCCCGCCTTCCCGGAGGAGGCGGACCTCGCGGTCACGGACGAG
GACGCCGAGCTGGACACGATCGTCCCGGACTCGGCGAACCAGCCCTACGACATGCACTCC
GTCATCGAGCACGTCCTGGACGACGCCGAGTTCTTCGAGACGCAACCCCTCTTCGCGCCG
AACATCCTCACCGGCTTCGGCCGCGTGGAGGGCCGCCCGGTCGGCATCGTCGCCAACCAG
CCCATGCAGTTCGCCGGCTGCCTGGACATCACGGCCTCCGAGAAGGCGGCCCGCTTCGTG
CGCACCTGCGACGCCTTCAACGTCCCCGTCCTCACCTTCGTGGACGTCCCCGGCTTCCTG
CCCGGCGTCGACCAGGAGCACGACGGCATCATCCGCCGCGGCGCCAAGCTGATCTTCGCC
TACGCCGAGGCCACGGTGCCGCTCATCACGGTCATCACCCGCAAGGCCTTCGGCGGCGCC
TACGACGTCATGGGCTCCAAGCACCTGGGCGCCGACCTCAACCTGGCCTGGCCCACCGCC
CAGATCGCCGTCATGGGCGCCCAAGGCGCGGTCAACATCCTGCACCGCCGCACCATCGCC
GACGCCGGTGACGACGCCGAGGCCACCCGGGCCCGCCTGATCCAGGAGTACGAGGACGCC
CTCCTCAACCCCTACACGGCGGCCGAACGCGGCTACGTCGACGCCGTGATCATGCCCTCC
GACACTCGCCGCCACATCGTCCGCGGCCTGCGCCAGCTGCGCACCAAGCGCGAGTCCCTG
CCCCCGAAGAAGCACGGCAACATCCCCCTGTAA
PF01039
Carboxyl_trans
component
acetyl-CoA carboxylase complex
component
protein complex
function
ligase activity
function
ligase activity, forming carbon-carbon bonds
function
CoA carboxylase activity
function
catalytic activity
function
acetyl-CoA carboxylase activity
process
organic acid metabolism
process
carboxylic acid metabolism
process
fatty acid metabolism
process
fatty acid biosynthesis
process
physiological process
process
metabolism
process
cellular metabolism
"
|
| rdf:type | |
| rdfs:label |
"Propionyl Coenzyme A"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object