Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02666"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Pentose Phosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Monosaccharides
Hydantoins
Alpha Amino Acids and Derivatives
Ureides
Organophosphate Esters
N-substituted Carboxylic Acid Imides
Organic Phosphoric Acids
Tetrahydrofurans
Tertiary Carboxylic Acid Amides
Oxolanes
Secondary Alcohols
Tertiary Amines
1,2-Diols
Ethers
Carboxylic Acids
Polyamines
Enolates
hydantoin
alpha-amino acid or derivative
ureide
imidazolidinedione
organic phosphate
phosphoric acid ester
imidazolidinone
carboxylic acid imide, n-substituted
tetrahydrofuran
oxolane
tertiary carboxylic acid amide
imidazolidine
carboxamide group
secondary alcohol
1,2-diol
tertiary amine
carboxylic acid derivative
enolate
polyamine
carboxylic acid
ether
alcohol
organonitrogen compound
amine
[8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE
logP
-2.2
ALOGPS
logS
-1.7
ALOGPS
Water Solubility
1.00e+01 g/l
ALOGPS
logP
-3.7
ChemAxon
IUPAC Name
(2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
ChemAxon
Molecular Weight
459.2998
ChemAxon
Monoisotopic Weight
459.089024317
ChemAxon
SMILES
OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C1=O)C(O)=O
ChemAxon
Molecular Formula
C13H22N3O13P
ChemAxon
InChI
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9+,13+/m0/s1
ChemAxon
InChIKey
InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N
ChemAxon
Polar Surface Area (PSA)
246.86
ChemAxon
Refractivity
89.7
ChemAxon
Polarizability
39.11
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
13
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
1.22
ChemAxon
pKa (strongest basic)
-2.8
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936448
PubChem Substance
46506271
ChemSpider
2588957
PDB
RPD
BE0001441
Adenylosuccinate synthetase
Escherichia coli (strain K12)
# 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
Adenylosuccinate synthetase
Nucleotide transport and metabolism
Plays an important role in the de novo pathway of purine nucleotide biosynthesis
purA
Cytoplasm
None
5.13
47346.0
Escherichia coli (strain K12)
GenBank Gene Database
J04199
GenBank Protein Database
147406
UniProtKB
P0A7D4
UniProt Accession
PURA_ECOLI
AdSS
AMPSase
EC 6.3.4.4
IMP--aspartate ligase
>Adenylosuccinate synthetase
MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI
LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK
ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE
AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT
SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGA
TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP
LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR
TETMILRDPFDA
>1299 bp
ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC
GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA
GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT
CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG
ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG
TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCGCTGGATAACGCGCGTGAGAAA
GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT
AAAGTAGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA
AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA
GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT
ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG
TTTGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT
TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT
GATTACGTTCTGGGTATCCTCAAAGCTTACTCCACTCGTGTAGGTGCAGGTCCGTTCCCG
ACCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGCGCA
ACTACGGGGCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA
CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA
GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG
CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT
GAATCCACCTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTATATC
AAGCGTATTGAAGAGCTGACTGGTGTGCCGATCGATATCATCTCTACCGATCCGGATCGT
ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA
PF00709
Adenylsucc_synt
function
nucleotide binding
function
purine nucleotide binding
function
guanyl nucleotide binding
function
GTP binding
function
binding
function
ligase activity
function
ligase activity, forming carbon-nitrogen bonds
function
catalytic activity
function
adenylosuccinate synthase activity
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
nucleotide metabolism
process
physiological process
process
purine nucleotide metabolism
process
metabolism
process
purine nucleotide biosynthesis
process
cellular metabolism
"
|
| rdf:type | |
| rdfs:label |
"(C8-R)-Hydantocidin 5'-Phosphate"
|
| 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