Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03631"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine"
|
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Amino Fatty Acids
Ketones
Polyols
Enols
Polyamines
Enolates
Carboxylic Acids
Monoalkylamines
polyol
ketone
carboxylic acid
enol
enolate
polyamine
organonitrogen compound
amine
primary amine
primary aliphatic amine
carbonyl group
logP
-2.5
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
8.20e-01 g/l
ALOGPS
logP
-3.8
ChemAxon
IUPAC Name
(2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid
ChemAxon
Molecular Weight
210.1867
ChemAxon
Monoisotopic Weight
210.064056818
ChemAxon
SMILES
N[C@@H](CC1=CC(=N)C(O)=CC1=O)C(O)=O
ChemAxon
Molecular Formula
C9H10N2O4
ChemAxon
InChI
InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/t6-/m0/s1
ChemAxon
InChIKey
InChIKey=FKLZKBKFGLLJJV-LURJTMIESA-N
ChemAxon
Polar Surface Area (PSA)
124.47
ChemAxon
Refractivity
63.84
ChemAxon
Polarizability
19.53
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
1.75
ChemAxon
pKa (strongest basic)
9.45
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
17754209
PubChem Substance
46505253
PDB
TYY
BE0001222
Primary amine oxidase
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
Primary amine oxidase
Secondary metabolites biosynthesis, transport and catabolism
The enzyme prefers aromatic over aliphatic amines
tynA
Periplasm
None
5.71
84379.0
Escherichia coli (strain K12)
GenBank Gene Database
D23670
GenBank Protein Database
809499
UniProtKB
P46883
UniProt Accession
AMO_ECOLI
2- phenylethylamine oxidase
Copper amine oxidase precursor
EC 1.4.3.6
Tyramine oxidase
>Copper amine oxidase precursor
MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGADVQWDDYAQLF
TLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVE
KRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPR
KADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVK
KRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDL
EQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWRNWDF
HLSMNSRVGPMISTVTYNDNGTKRKVMYEGSLGGMIVPYGDPDIGWYFKAYLDSGDYGMG
TLTSPIARGKDAPSNAVLLNETIADYTGVPMEIPRAIAVFERYAGPEYKHQEMGQPNVST
ERRELVVRWISTVGNYDYIFDWIFHENGTIGIDAGATGIEAVKGVKAKTMHDETAKDDTR
YGTLIDHNIVGTTHQHIYNFRLDLDVDGENNSLVAMDPVVKPNTAGGPRTSTMQVNQYNI
GNEQDAAQKFDPGTIRLLSNPNKENRMGNPVSYQIIPYAGGTHPVAKGAQFAPDEWIYHR
LSFMDKQLWVTRYHPGERFPEGKYPNRSTHDTGLGQYSKDNESLDNTDAVVWMTTGTTHV
ARAEEWPIMPTEWVHTLLKPWNFFDETPTLGALKKDK
>2274 bp
ATGGGAAGCCCCTCTCTGTATTCTGCCCGTAAAACAACCCTGGCGTTGGCAGTCGCCTTA
AGTTTCGCCTGGCAAGCGCCGGTATTTGCCCACGGTGGTGAAGCGCATATGGTGCCAATG
GATAAAACGCTTAAAGAATTTGGTGCCGATGTGCAGTGGGACGACTACGCCCAGCTCTTT
ACCCTGATTAAAGATGGCGCGTACGTGAAAGTGAAGCCTGGTGCGCAAACAGCAATTGTT
AATGGTCAGCCTCTGGCACTGCAAGTACCGGTAGTGATGAAAGACAATAAAGCCTGGGTT
TCTGACACCTTTATTAACGATGTTTTCCAGTCCGGGCTGGATCAAACTTTCCAGGTAGAA
AAGCGCCCTCACCCACTTAATGCGCTAACTGCGGACGAAATTAAACAGGCCGTTGAAATT
GTTAAAGCTTCCGCGGACTTCAAACCCAATACCCGTTTTACTGAGATCTCCCTGCTACCG
CCAGATAAAGAAGCTGTCTGGGCGTTTGCGCTGGAAAACAAACCGGTTGACCAGCCGCGC
AAAGCCGACGTCATTATGCTCGACGGCAAACATATCATCGAAGCGGTGGTGGATCTGCAA
AACAACAAACTGCTCTCCTGGCAACCCATTAAAGACGCCCACGGTATGGTGTTGCTGGAT
GATTTCGCCAGTGTGCAGAACATTATTAACAACAGTGAAGAATTTGCCGCTGCCGTGAAG
AAACGCGGTATTACTGATGCCGAAAAAGTGATTACCACGCCGCTGACCGTAGTTATTTTC
GATGGTAAAGATGGCCTGAAACAAGATGCCCGGTTGCTCAAAGTCATCATCAGCTATCTT
GATGTCGGTGATGGCAACTACTGGCACATCATCGAAAACCTGGTGGCGGTCGTTGATTTA
GAACAGAAAAAAATCGTTAAGATTGAAGAAGGTCCGGTAGTTCCGGTGCCAATGACCGCA
CGCCCATTTGATGGCCGTGACCGCGTTGCTCCGGCAGTTAAGCCTATGCAAATCATTGAG
CCTGAAGGTAAAAATTACACCATTACTGGCGATATGATTCACTGGCGGAACTGGGATTTT
CACCTCAGCATGAACTCGCGCGTCGGGCCGATGATCTCCACCGTGACTTATAACGACAAT
GGCACAAAACGCAAAGTCATGTACGAAGGTTCTCTCGGCGGCATGATTGTGCCTTACGGT
GATCCTGATATTGGCTGGTACTTTAAAGCGTATCTGGACTCTGGTGACTACGGTATGGGC
ACGCTAACCTCACCAATTGCTCGTGGTAAAGATGCCCCGTCTAACGCAGTGCTCCTTAAT
GAAACCATCGCCGACTACACTGGCGTGCCGATGGAGATCCCTCGGCCTATCGCGGTATTT
GAACGTTATGCCGGGCCGGAGTATAAGCATCAGGAAATGGGCCAGCCCAACGTCAGTACC
GAACGCCGGGAGTTAGTGGTGCGCTGGATCAGTACAGTGGGTAACTATGACTACATTTTT
GACTGGATCTTCCATGAAAACGGCACTATTGGCATCGATGCCGGTGCTACGGGCATCGAA
GCGGTGAAAGGTGTTAAAGCGAAAACCATGCACGATGAGACGGCGAAAGATGACACGCGC
TACGGCACGCTTATCGATCACAATATCGTGGGTACTACACACCAACATATTTATAATTTC
CGCCTCGATCTGGATGTAGATGGCGAGAATAACAGCCTGGTGGCGATGGACCCAGTGGTA
AAACCGAATACTGCCGGTGGCCCACGCACCAGTACCATGCAAGTTAATCAGTACAACATC
GGCAATGAACAGGATGCCGCACAGAAATTTGATCCGGGCACGATTCGTCTGTTGAGTAAC
CCGAACAAAGAGAACCGCATGGGCAATCCGGTTTCCTATCAAATTATTCCTTATGCAGGT
GGTACTCACCCGGTAGCAAAAGGTGCCCAGTTCGCGCCGGACGAGTGGATCTATGATCGT
TTAAGCTTTATGGACAAGCAGCTCTGGGTAACGCGTTATCATCCTGGCGAGCGTTTCCCG
GAAGGCAAATATCCGAACCGTTCTACTCATGACACCGGTCTTGGACAATACAGTAAGGAT
AACGAGTCGCTGGACAACACCGACGCCGTTGTCTGGATGACCACCGGCACCACACATGTG
GCCCGCGCCGAAGAGTGGCCGATTATGCCGACCGAATGGGTACATACTCTGCTGAAACCA
TGGAACTTCTTTGACGAAACGCCAACGCTAGGGGCGCTGAAGAAAGATAAGTGA
PF01179
Cu_amine_oxid
PF02727
Cu_amine_oxidN2
PF02728
Cu_amine_oxidN3
PF07833
Cu_amine_oxidN1
function
binding
function
ion binding
function
cation binding
function
transition metal ion binding
function
copper ion binding
"
|
| rdf:type | |
| 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