Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01763"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdfs:label |
"Tatp"
|
| drugbank:description |
"
17088-37-8
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 2',5'-Bisphosphates
Pentose Phosphates
Organic Pyrophosphates
Monosaccharide Phosphates
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
Organic Phosphoric Acids
Organophosphate Esters
Pyridinium Derivatives
N-substituted Imidazoles
Primary Aromatic Amines
Oxolanes
Thioamides
Tetrahydrofurans
1,2-Diols
Secondary Alcohols
Ethers
Polyamines
Thiocarboxylic Acid Amides
pentose phosphate
pentose-5-phosphate
pentose monosaccharide
monosaccharide phosphate
organic pyrophosphate
imidazopyrimidine
purine
aminopyrimidine
n-substituted imidazole
phosphoric acid ester
primary aromatic amine
monosaccharide
organic phosphate
pyridine
pyridinium
pyrimidine
tetrahydrofuran
thioamide
imidazole
oxolane
azole
1,2-diol
secondary alcohol
polyamine
ether
thiocarboxylic acid amide
thiocarboxylic acid derivative
organonitrogen compound
alcohol
primary amine
amine
logP
-0.61
ALOGPS
logS
-2.6
ALOGPS
Water Solubility
2.14e+00 g/l
ALOGPS
logP
-11
ChemAxon
IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium
ChemAxon
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium
ChemAxon
Molecular Weight
759.471
ChemAxon
Monoisotopic Weight
759.052608109
ChemAxon
SMILES
NC(=S)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
ChemAxon
Molecular Formula
C21H28N7O16P3S
ChemAxon
InChI
InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
ChemAxon
InChIKey
InChIKey=OJNFDOAQUXJWED-XCSFTKGKSA-N
ChemAxon
Polar Surface Area (PSA)
350.55
ChemAxon
Refractivity
159.74
ChemAxon
Polarizability
64.16
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
16
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
0.66
ChemAxon
pKa (strongest basic)
4.92
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936208
PubChem Substance
46506464
ChemSpider
2615837
PDB
TAP
BE0000008
NAD(P) transhydrogenase, 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
NAD(P) transhydrogenase, mitochondrial
Energy production and conversion
The transhydrogenation between NADH and NADP is coupled to respiration and ATP hydrolysis and functions as a proton pump across the membrane
NNT
5p13.1-5cen
Mitochondrion; mitochondrial inner membrane; multi-pass membrane protein; matrix side (Potential)
475-493
501-521
527-546
558-578
596-616
622-642
646-666
672-691
702-722
740-760
778-797
801-819
833-853
857-879
8.21
113897.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7863
GenAtlas
NNT
GeneCards
NNT
GenBank Gene Database
U40490
GenBank Protein Database
1110520
UniProtKB
Q13423
UniProt Accession
NNTM_HUMAN
EC 1.6.1.2
NAD(P) transhydrogenase, mitochondrial precursor
Nicotinamide nucleotide transhydrogenase
Pyridine nucleotide transhydrogenase
>NAD(P) transhydrogenase, mitochondrial precursor
MANLLKTVVTGCSCPLLSNLGSCKGLRVKKDFLRTFYTHQELWCKAPVKPGIPYKQLTVG
VPKEIFQNEKRVALSPAGVQNLVKQGFNVVVESGAGEASKFSDDHYRVAGAQIQGAKEVL
ASDLVVKVRAPMVNPTLGVHEADLLKTSGTLISFIYPAQNPELLNKLSQRKTTVLAMDQV
PRVTIAQGYDALSSMANIAGYKAVVLAANHFGRFFTGQITAAGKVPPAKILIVGGGVAGL
ASAGAAKSMGAIVRGFDTRAAALEQFKSLGAEPLEVDLKESGEGQGGYAKEMSKEFIEAE
MKLFAQQCKEVDILISTALIPGKKAPVLFNKEMIESMKEGSVVVDLAAEAGGNFETTKPG
ELYIHKGITHIGYTDLPSRMATQASTLYSNNITKLLKAISPDKDNFYFDVKDDFDFGTMG
HVIRGTVVMKDGKVIFPAPTPKNIPQGAPVKQKTVAELEAEKAATITPFRKTMSTASAYT
AGLTGILGLGIAAPNLAFSQMVTTFGLAGIVGYHTVWGVTPALHSPLMSVTNAISGLTAV
GGLALMGGHLYPSTTSQGLAALAAFISSVNIAGGFLVTQRMLDMFKRPTDPPEYNYLYLL
PAGTFVGGYLAALYSGYNIEQIMYLGSGLCCVGALAGLSTQGTARLGNALGMIGVAGGLA
ATLGVLKPGPELLAQMSGAMALGGTIGLTIAKRIQISDLPQLVAAFHSLVGLAAVLTCIA
EYIIEYPHFATDAAANLTKIVAYLGTYIGGVTFSGSLIAYGKLQGLLKSAPLLLPGRHLL
NAGLLAASVGGIIPFMVDPSFTTGITCLGSVSALSAVMGVTLTAAIGGADMPVVITVLNS
YSGWALCAEGFLLNNNLLTIVGALIGSSGAILSYIMCVAMNRSLANVILGGYGTTSTAGG
KPMEISGTHTEINLDNAIDMIREANSIIITPGYGLCAAKAQYPIADLVKMLTEQGKKVRF
GIHPVAGRMPGQLNVLLAEAGVPYDIVLEMDEINHDFPDTDLVLVIGANDTVNSAAQEDP
NSIIAGMPVLEVWKSKQVIVMKRSLGVGYAAVDNPIFYKPNTAMLLGDAKKTCDALQAKV
RESYQK
>3261 bp
ATGGCAAACCTATTGAAAACAGTGGTGACTGGCTGCTCGTGTCCTCTACTTAGCAATTTG
GGGTCCTGTAAGGGTCTACGTGTGAAGAAGGATTTTTTACGAACATTTTATACTCACCAA
GAACTGTGGTGTAAAGCGCCTGTAAAACCAGGAATTCCATATAAGCAACTGACTGTTGGA
GTCCCCAAAGAGATATTCCAAAATGAGAAGCGAGTGGCATTGTCTCCTGCTGGTGTTCAG
AACTTGGTCAAGCAGGGTTTTAATGTTGTCGTGGAATCGGGTGCGGGCGAAGCTTCCAAG
TTCTCAGATGATCACTATAGAGTGGCAGGTGCCCAAATCCAAGGGGCAAAGGAAGTGCTG
GCTTCTGATTTGGTGGTCAAAGTGCGAGCCCCTATGGTTAATCCAACATTAGGTGTTCAT
GAAGCTGACCTTTTAAAGACATCAGGAACGCTGATTAGTTTTATTTACCCAGCCCAAAAT
CCAGAGTTGCTAAATAAACTTTCCCAAAGAAAAACTACAGTTCTGGCAATGGACCAGGTT
CCAAGAGTCACAATTGCTCAGGGATATGATGCGCTAAGCTCCATGGCCAACATTGCGGGT
TATAAGGCTGTTGTCCTAGCAGCAAATCATTTTGGACGTTTTTTTACTGGTCAGATCACA
GCTGCTGGAAAAGTTCCTCCAGCTAAGATTCTGATAGTTGGTGGTGGTGTTGCTGGGCTT
GCTTCTGCAGGCGCCGAAAAGTCGATGGGTGCAATTGTTCGAGGATTTGACACAAGAGCT
GCCAGTTTGGAACAGTTCAAGTCTCTTGGTGCTGAGCCCTTGGAGGTGGACTTGAAGGAA
TCTGGTGAGGGACAAGGAGGATATGCAAAAGAGATGTCCAAAGAGTTCATTGAAGCTGAA
ATGAAACTCTTTGCTCAACAATGCAAGGAGGTAGACATCCTTATCAGCACAGCACTTATT
CCAGGTAAAAAAGCTCCAGTTTTATTTAATAAAGAAATGATTGAGTCAATGAAGGAAGGT
TCAGTTGTTGTGGATTTAGCTGCTGAGGCTGGTGGAAACTTTGAAACCACTAAGCCAGGA
GAACTCTACATTCATAAGGGAATTACTCACATAGGCTACACAGACCTGCCCAGCCGAATG
GCCACTCAGGCCAGCACCCTATATTCCAACAACATCACCAAACTCCTGAAGGCCATCAGC
CCGGACAAAGATAATTTTTATTTTGATGTGAAAGATGACTTTGACTTTGGTACGATGGGT
CATGTCATTAGAGGAACTGTAGTGATGAAAGATGGTAAAGTGATTTTCCCAGCTCCCACA
CCGAAAAATATTCCTCAAGGTGCCCCAGTAAAACAGAAGACAGTGGCTGAGCTGGAAGCT
GAAAAAGCAGCTACCATTACACCCTTCAGGAAGACAATGTCAACGGCTTCTGCATATACA
GCAGGTCTCACAGGGATACTGGGTTTGGGCATTGCGGCTCCCAATCTAGCCTTTTCTCAG
ATGGTGACCACTTTTGGCTTGGCTGGCATTGTGGGGTATCATACCGTCTGGGGAGTGACC
CCTGCTCTCCACTCACCACTGATGTCTGTGACAAATGCAATCTCAGGGCTGACTGCAGTT
GGTGGGTTGGCACTGATGGGAGGACATTTGTATCCTTCCACAACTTCTCAGGGCCTTGCT
GCTCTTGCTGCATTCATATCCTCTGTCAACATTGCAGGTGGCTTTCTGGTGACTCAGAGA
ATGCTGGACATGTTCAAGCGTCCCACTGACCCCCCAGAATACAACTACCTGTACCTGCTC
CCTGCCGGCACCTTTGTTGGTGGATATTTAGCTGCCCTCTACAGTGGTTATAACATTGAA
CAGATCATGTACCTAGGCTCGGGTTTGTGCTGTGTCGGTGCCTTGGCTGGCCTCTCCACC
CAGGGAACAGCACGTCTTGGCAATGCACTGGGCATGATTGGGGTTGCTGGAGGACTGGCA
GCCACCCTCGGAGTCCTAAAACCGGGCCCAGAATTACTAGCTCAGATGTCTGGAGCGATG
GCTTTGGGTGGTACCATTGGATTGACAATTGCCAAACGCATCCAGATTTCTGATTTACCT
CAATTAGTTGCTGCTTCACACAGTTTAGTGGGTTTGGCAGCTGTACTTACTTGCATAGCT
GAGTACATTATAGAATATCCACATTTTGCTCCGGATGCAGCAGCAAATCTCACCAAGATT
GTGGCCTACCTCGGCACTTACATTGGTGGCGTCACCTTTAGTGGGTCTCTCATTGCCTAT
GGAAAATTGCAGGGTCTCCTGAAATCTGCCCCTCTCCTACTGCCTGGAAGGCACTTACTC
AATGCAGGCTTACTGGCTGCTAGTGTGGGCGGGATAATCCCATTCATGGTGGACCCAAGC
TTTACTACTGGCATCACCTGTCTGGGTTCAGTGTCTGCTCTCTCTGCTGTCATGGGTGTG
ACTTTGACAGCTGCTATTGGGGGTGCTGACATGCCCGTCGTTATCACTGTGCTGAACAGC
TACTCAGGCTGGGCCCTGTGTGCAGAGGGCTTCCTGCTCAACAACAATCTGCTGACCATC
GTGGGTGCACTCATAGGCTCGTCTGGTGCTCCCCTGTCATACATCATGTGTGTGGCAATG
AATCGCTCCCTGGCTAATGTGATTCTTGGAGGCTATGGCACCACTTCAACAGCTGGTGGA
AAACCCATGGAAATTTCTGGCACACATACGGAAATCAACCTTGACAATGCAATTGACATG
ATTCGAGAAGCTAATAGCATTATTTTTACACCAGGCTATGGTCTCTGTGCAGCCAAAGCT
CAATACCCCATTGCTGATTTGGTAAAGATGCTCACTGAGCAAGGCAAAAAAGTCAGGTTT
GGAATTCACCCAGTTGCAGGCCGAATGCCTGGTCAGCTTAATGTGCTGCTGGCTGAGGCT
GGTGTGCCATATGACATTGTGTTGGAAATGGATGAGATCAACCATGATTTTCCAGATACT
GATTTGGTCCTTGTAATTGGAGCTAATGACACTGTTAATTCAGCAGCTCAAGAAGATCCC
AACTCTATTATTGCAGGCATGCCAGTCCTTGAGGTCTGGAAATCAAAGCAGGTGATTGTT
ATGAAGAGGTCTTTGGGTGTTGGCTATGCTGCAGTGGACAATCCAATCTTCTACAAACCT
AACACGGCCATGCTTCTAGGTGATGCCAAGAAAACATGTGACGCGCTCCAGGCGAAAGTT
AGAGAATCCTATCAGAAGTAA
PF01262
AlaDh_PNT_C
PF05222
AlaDh_PNT_N
PF02233
PNTB
function
catalytic activity
function
oxidoreductase activity
function
NAD(P) transhydrogenase activity
function
NAD(P)+ transhydrogenase (AB-specific) activity
function
oxidoreductase activity, acting on NADH or NADPH
function
oxidoreductase activity, acting on NADH or NADPH, NAD or NADP as acceptor
process
hydrogen transport
process
metabolism
process
proton transport
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
process
cellular physiological process
process
transport
"
|
| 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