Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08505"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Esters
N-acyl Amines
Amphetamines and Derivatives
Bromobenzenes
Fatty Acid Esters
Aryl Bromides
Secondary Carboxylic Acid Amides
Hydroxamic Acids
Carboxylic Acid Esters
Enolates
Carboxylic Acids
Polyamines
Ethers
Organobromides
amphetamine or derivative
fatty acid ester
bromobenzene
benzene
aryl bromide
aryl halide
secondary carboxylic acid amide
hydroxamic acid
carboxamide group
carboxylic acid ester
enolate
ether
carboxylic acid
polyamine
organohalogen
organobromide
amine
organonitrogen compound
logP
2.44
ALOGPS
logS
-4.7
ALOGPS
Water Solubility
7.78e-03 g/l
ALOGPS
logP
2.6
ChemAxon
IUPAC Name
methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate
ChemAxon
Traditional IUPAC Name
methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate
ChemAxon
Molecular Weight
429.306
ChemAxon
Monoisotopic Weight
428.094684567
ChemAxon
SMILES
[H][C@@](CC1=CC=C(Br)C=C1)(NC(=O)CCCCCCC(=O)NO)C(=O)OC
ChemAxon
Molecular Formula
C18H25BrN2O5
ChemAxon
InChI
InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
ChemAxon
InChIKey
InChIKey=UPYGSQPRAHMDPD-HNNXBMFYSA-N
ChemAxon
Polar Surface Area (PSA)
104.73
ChemAxon
Refractivity
99.84
ChemAxon
Polarizability
40.87
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
8.91
ChemAxon
pKa (strongest basic)
-0.78
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
23640756
PubChem Substance
99444976
ChemSpider
23319843
PDB
S17
BE0003985
Histone deacetylase-like amidohydrolase
Alcaligenes sp. (strain DSM 11172)
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Histone deacetylase-like amidohydrolase
Chromatin structure and dynamics
Exhibits significant levels of protein deacetylase activity comparable to those of eukaryotic HDACs in assays both with fluorogenic peptidic substrates and acetate-radiolabeled histones. Accepts proteins with epsilon-acetylated lysine residues and tritiated-acetate-prelabeled chicken histones as substrates. The natural substrate protein is not yet known
hdaH
None
6.19
39423.4
Alcaligenes sp. (strain DSM 11172)
GeneCards
hdaH
GenBank Gene Database
AJ580773
GenBank Protein Database
37496190
UniProtKB
Q70I53
UniProt Accession
HDAH_ALCSD
HDAC-like amidohydrolase
HDAH
>Histone deacetylase-like amidohydrolase
MAIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELVCASGQIEHLT
PIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGITMMGNGGLEIARLSAGGAVE
LTRRVATGELSAGYALVNPPGHHAPHNAAMGFCIFNNTSVAAGYARAVLGMERVAILDWD
VHHGNGTQDIWWNDPSVLTISLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAA
YLHAMDQVVLHALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADIC
DGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTLLDAERAAIEE
IVPLLADIR
>1110 bp
ATGGCCATCGGATATGTTTGGAATACGCTTTACGGCTGGGTAGATACCGGCACCGGCAGC
CTGGCCGCTGCCAACCTGACGGCGCGCATGCAGCCCATCAGCCATCACCTGGCGCATCCT
GACACCAAGCGCAGGTTTCACGAACTGGTCTGCGCCTCCGGTCAGATCGAGCATCTGACG
CCGATCGCTGCCGTCGCCGCCACGGATGCGGATATTCTGCGCGCCCATTCCGCCGCGCAC
CTGGAAAACATGAAACGCGTCAGCAATCTGCCCACGGGCGGGGATACTGGCGACGGCATC
ACCATGATGGGCAACGGTGGCCTGGAAATCGCCCGGCTGTCTGCCGGTGGGGCCGTTGAG
CTGACGCGCCGGGTTGCAACAGGCGAACTGAGTGCCGGTTATGCACTGGTCAATCCGCCC
GGGCACCATGCGCCGCACAACGCCGCCATGGGTTTTTGCATCTTCAACAATACCTCGGTA
GCGGCTGGCTATGCCCGCGCAGTCCTGGGCATGGAGCGAGTCGCCATCCTCGACTGGGAT
GTGCATCATGGCAACGGCACCCAGGATATCTGGTGGAACGATCCCTCCGTCTTGACCATT
TCGCTGCACCAGCATCTGTGCTTTCCGCCCGACTCCGGCTACAGCACCGAACGCGGCGCA
GGCAACGGACATGGCTATAACATCAACGTACCCCTGCCTCCCGGCAGCGGCAATGCCGCC
TATCTCCATGCCATGGATCAGGTCGTCCTGCATGCCCTGCGCGCCTACCGGCCGCAACTC
ATCATTGTCGGTTCCGGTTTCGATGCCAGCATGCTGGATCCGCTGGCGCGCATGATGGTG
ACCGCCGATGGCTTCCGTCAAATGGCACGCCGGACCATCGACTGCGCAGCGGATATCTGC
GATGGACGCATCGTATTCGTCCAGGAAGGCGGCTATAGCCCCCACTACCTGCCTTTCTGC
GGGCTGGCCGTCATCGAGGAGCTGACCGGCGTACGCAGCCTGCCCGATCCTTACCACGAG
TTCCTGGCGGGCATGGGTGGCAATACGCTGCTGGATGCCGAACGCGCCGCCATCGAGGAG
ATCGTACCGCTGCTGGCGGATATCCGCTGA
PF00850
Hist_deacetyl
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object