Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08675"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the carbocyclic fatty acids. These are fatty acids contaning a carbocylic ring .
Carbocyclic Fatty Acids
Organic Compounds
Lipids
Fatty Acids and Conjugates
Carbocyclic Fatty Acids
Amino Fatty Acids
Heterocyclic Fatty Acids
Unsaturated Fatty Acids
Azo Compounds
Carboxylic Acids
Polyamines
Enolates
azo compound
polyamine
enolate
carboxylic acid
carboxylic acid derivative
organonitrogen compound
logP
5.96
ALOGPS
logS
-6.1
ALOGPS
Water Solubility
2.70e-04 g/l
ALOGPS
logP
5.07
ChemAxon
IUPAC Name
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid
ChemAxon
Traditional IUPAC Name
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid
ChemAxon
Molecular Weight
332.4803
ChemAxon
Monoisotopic Weight
332.246378278
ChemAxon
SMILES
[H][C@]12C[C@]([H])(N=N1)[C@]([H])(\C=C\CCCCC(O)=O)[C@@]2([H])\C=C\CCCCCC
ChemAxon
Molecular Formula
C20H32N2O2
ChemAxon
InChI
InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10+/t16-,17-,18-,19+/m1/s1
ChemAxon
InChIKey
InChIKey=SRTCYJVIMJMLJO-ZPOCGUEASA-N
ChemAxon
Polar Surface Area (PSA)
62.02
ChemAxon
Refractivity
99.23
ChemAxon
Polarizability
40.17
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
4.39
ChemAxon
pKa (strongest basic)
1.06
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
Ghose Filter
true
ChemAxon
PDB
U51
BE0000117
Prostacyclin synthase
Human
# 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
Prostacyclin synthase
Secondary metabolites biosynthesis, transport and catabolism
Catalyzes the isomerization of prostaglandin H2 to prostacyclin (= prostaglandin I2)
PTGIS
20q13.13
Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein
1-20
7.33
57105.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9603
GenAtlas
PTGIS
GeneCards
PTGIS
GenBank Gene Database
D38145
GenBank Protein Database
10944956
UniProtKB
Q16647
UniProt Accession
PTGIS_HUMAN
EC 5.3.99.4
Prostaglandin I2 synthase
>Prostacyclin synthase
MAWAALLGLLAALLLLLLLSRRRTRRPGEPPLDLGSIPWLGYALDFGKDAASFLTRMKEK
HGDIFTILVGGRYVTVLLDPHSYDAVVWEPRTRLDFHAYAIFLMERIFDVQLPHYSPSDE
KARMKLTLLHRELQALTEAMYTNLHAVLLGDATEAGSGWHEMGLLDFSYSFLLRAGYLTL
YGIEALPRTHESQAQDRVHSADVFHTFRQLDRLLPKLARGSLSVGDKDHMCSVKSRLWKL
LSPARLARRAHRSKWLESYLLHLEEMGVSEEMQARALVLQLWATQGNMGPAAFWLLLFLL
KNPEALAAVRGELESILWQAEQPVSQTTTLPQKVLDSTPVLDSVLSESLRLTAAPFITRE
VVVDLAMPMADGREFNLRRGDRLLLFPFLSPQRDPEIYTDPEVFKYNRFLNPDGSEKKDF
YKDGKRLKNYNMPWGAGHNHCLGRSYAVNSIKQFVFLVLVHLDLELINADVEIPEFDLSR
YGFGLMQPEHDVPVRYRIRP
>1503 bp
ATGGCTTGGGCCGCGCTCCTCGGCCTCCTGGCCGCACTGTTGCTGCTGCTGCTACTGAGC
CGCCGCCGCACGCGGCGACCTGGTGAGCCTCCCCTGGACCTGGGCAGCATCCCCTGGTTG
GGGTATGCCTTGGACTTTGGAAAAGATGCTGCCAGCTTCCTCACGAGGATGAAGGAGAAG
CACGGTGACATCTTTACTATACTGGTTGGGGGCAGGTATGTCACCGTTCTCCTGGACCCA
CACTCCTACGACGCGGTGGTGTGGGAGCCTCGCACCAGGCTCGACTTCCATGCCTATGCC
ATCTTCCTCATGGAGAGGATTTTTGATGTGCAGCTTCCACATTACAGCCCCAGTGATGAA
AAGGCCAGGATGAAACTGACTCTTCTCCACAGAGAGCTCCAGGCACTCACAGAAGCCATG
TATACCAACCTCCATGCAGTGCTGTTGGGCGATGCTACAGAAGCAGGCAGTGGCTGGCAC
GAGATGGGTCTCCTCGACTTCTCCTACAGCTTCCTGCTCAGAGCCGGCTACCTGACTCTT
TACGGAATTGAGGCGCTGCCACGCACCCATGAAAGCCAGGCCCAGGACCGCGTCCACTCA
GCTGATGTCTTCCACACCTTTCGCCAGCTCGACCGGCTGCTCCCCAAACTGGCCCGTGGC
TCCCTGTCAGTGGGGGACAAGGACCACATGTGCAGTGTCAAAAGTCGCCTGTGGAAGCTG
CTATCCCCAGCCAGGCTGGCCAGGCGGGCCCACCGGAGCAAATGGCTGGAGAGTTACCTG
CTGCACCTGGAGGAGATGGGTGTGTCAGAGGAGATGCAGGCACGGGCCCTGGTGCTGCAG
CTGTGGGCCACACAGGGGAATATGGGTCCCGCTGCCTTCTGGCTCCTGCTCTTCCTTCTC
AAGAATCCTGAAGCCCTGGCTGCTGTCCGCGGAGAGCTCGAGAGTATCCTTTGGCAAGCG
GAGCAGCCTGTCTCGCAGACGACCACTCTCCCACAGAAGGTTCTAGACAGCACACCTGTG
CTTGATAGCGTGCTGAGTGAGAGCCTCAGGCTTACAGCTGCCCCCTTCATCACCCGCGAG
GTTGTGGTGGACCTGGCCATGCCCATGGCAGACGGGAGAGAATTCAACCTGCGACGTGGT
GACCGCCTCCTCCTCTTCCCCTTCCTGAGCCCCCAGAGAGACCCAGAAATCTACACAGAC
CCAGAGGTATTTAAATACAACCGATTCCTGAACCCTGACGGATCAGAGAAGAAAGACTTT
TACAAGGATGGGAAACGGCTGAAGAATTACAACATGCCCTGGGGGGCGGGGCACAATCAC
TGCCTGGGGAGGAGTTATGCGGTCAACAGCATCAAACAATTTGTGTTCCTTGTGCTGGTG
CACTTGGACTTGGAGCTGATCAACGCAGATGTGGAGATCCCTGAGTTTGACCTCAGCAGG
TACGGCTTCGGTCTGATGCAGCCGGAACACGACGTGCCCGTCCGCTACCGCATCCGCCCA
TGA
PF00067
p450
function
catalytic activity
function
heme binding
function
monooxygenase activity
function
oxidoreductase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
binding
function
tetrapyrrole binding
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
| rdfs:label |
"(6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object