Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04541"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the dioxopiperazines. These are compounds containing a piperazine ring bearing two ketone groups.
Dioxopiperazines
Organic Compounds
Heterocyclic Compounds
Piperazines
Dioxopiperazines
Diazinanes
Tertiary Carboxylic Acid Amides
Pyrrolidines
Secondary Carboxylic Acid Amides
Tertiary Amines
Polyamines
Carboxylic Acids
1,4-diazinane
tertiary carboxylic acid amide
pyrrolidine
tertiary amine
carboxamide group
secondary carboxylic acid amide
carboxylic acid derivative
carboxylic acid
polyamine
amine
organonitrogen compound
logP
-1.6
ALOGPS
logS
0.11
ALOGPS
Water Solubility
1.97e+02 g/l
ALOGPS
logP
-1.4
ChemAxon
IUPAC Name
(8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
ChemAxon
Traditional IUPAC Name
(8aS)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
ChemAxon
Molecular Weight
154.1665
ChemAxon
Monoisotopic Weight
154.074227574
ChemAxon
SMILES
O=C1CNC(=O)[C@@H]2CCCN12
ChemAxon
Molecular Formula
C7H10N2O2
ChemAxon
InChI
InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1
ChemAxon
InChIKey
InChIKey=OWOHLURDBZHNGG-YFKPBYRVSA-N
ChemAxon
Polar Surface Area (PSA)
49.41
ChemAxon
Refractivity
37.79
ChemAxon
Polarizability
15.12
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
11.35
ChemAxon
pKa (strongest basic)
-4.2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
126154
PubChem Substance
46504964
PDB
GIO
BE0001584
Chitinase B
Serratia marcescens
# 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
Chitinase B
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Random hydrolysis of N-acetyl-beta-D- glucosaminide 1,4-beta-linkages in chitin and chitodextrins
chiB
Cytoplasmic
None
6.32
55465.0
Serratia marcescens
GenBank Gene Database
X15208
GenBank Protein Database
47228
UniProtKB
P11797
UniProt Accession
CHIB_SERMA
Chitinase B precursor
EC 3.2.1.14
>Chitinase B precursor
MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC
AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAAR
TKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQ
LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFY
NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS
GGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWN
DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR
YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG
YITSAPGSDSAWLKVGRLA
>1500 bp
ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCGACCAACCAAATCAATAAT
TACACCGAGACCGATACGTCTGTCGTGCCGTTCCCGGTTTCCAACATCACGCCGGCCAAA
GCCAAACAGCTGACGCACATTAACTTCTCGTTCCTGGATATCAACAGCAACCTGGAATGC
GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTTTAACCGCG
CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC
AACGATCTGGGCGTGTCGCACGCCAACTACGTCAACGCGGTGAAAACCCCGGCGGCGCGC
ACCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGCGTGGAC
ATCGACTGGGAGTATCCGCAGGCGGCGGAAGTGGACGGTTTCATCGCCGCGCTGCAGGAG
ATCCGCACCTTGCTGAACCAGCAAACCATCGCGGACGGCCGCCAGGCGTTGCCGTATCAG
TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG
CAAATCGTCGCGCCACTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG
GAGAAGATCACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC
AACGCACTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC
AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAGCACCTGATGATGGAAGGCGTG
CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTACGGCCGCGCCTTCAAGGGCGTCAGC
GGCGGCAACGGCGGCCAGTACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAAC
GCCGATTACTGGCTGGTGGGCTGCGACGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC
TCCTATCGCCAGCTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC
GATAAGACCAAAACCCCGTATCTGTATCATGCGCAGAACGGGCTGTTTGTCACCTATGAC
GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTA
ATGTTCTGGCATTTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC
TATTTCAACGCCGCAGACTACGACGACAGCCAGCTGGATATGGGCACCGGCCTGCGATAT
ACCGGCGTCGGCCCCGGCAACCTGCCGATCATGACCGCGCCGGCCTATGTGCCGGGCACC
ACTTACGCCCAGGGCGCGCTGGTGTCCTACCAAGGCTACGTCTGGCAGACCAAGTGGGGT
TATATCACCTCGGCGCCCGGCTCAGACAGCGCCTGGCTGAAGGTGGGCCGCCTGGCGTAA
PF00704
Glyco_hydro_18
PF02839
CBM_5_12
component
extracellular region
function
binding
function
catalytic activity
function
carbohydrate binding
function
chitinase activity
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
process
nitrogen compound metabolism
process
amine metabolism
process
physiological process
process
amino sugar metabolism
process
metabolism
process
glucosamine metabolism
process
macromolecule metabolism
process
N-acetylglucosamine metabolism
process
carbohydrate metabolism
process
chitin metabolism
process
chitin catabolism
"
|
| owl:sameAs | |
| rdfs:label |
"(8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione"
|
| 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