Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04520"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione"
|
| rdf:type | |
| 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
Phenols and Derivatives
Diazinanes
Tertiary Carboxylic Acid Amides
Pyrrolidines
Tertiary Amines
Secondary Carboxylic Acid Amides
Polyamines
Enols
Carboxylic Acids
phenol derivative
1,4-diazinane
benzene
tertiary carboxylic acid amide
pyrrolidine
tertiary amine
carboxamide group
secondary carboxylic acid amide
carboxylic acid derivative
enol
carboxylic acid
polyamine
organonitrogen compound
amine
logP
0.44
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
1.12e+01 g/l
ALOGPS
logP
0.55
ChemAxon
IUPAC Name
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
ChemAxon
Traditional IUPAC Name
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
ChemAxon
Molecular Weight
260.2884
ChemAxon
Monoisotopic Weight
260.116092388
ChemAxon
SMILES
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC2=O
ChemAxon
Molecular Formula
C14H16N2O3
ChemAxon
InChI
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1
ChemAxon
InChIKey
InChIKey=LSGOTAXPWMCUCK-RYUDHWBXSA-N
ChemAxon
Polar Surface Area (PSA)
69.64
ChemAxon
Refractivity
68.88
ChemAxon
Polarizability
26.77
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.49
ChemAxon
pKa (strongest basic)
-4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
119404
PubChem Substance
46507651
ChemSpider
106647
PDB
TYP
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
BE0004374
Chitinase
Serratia marcescens
# 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
Chitinase
Involved in carbohydrate binding
chiB
Cytoplasmic
None
6.32
55469.0
Serratia marcescens
GeneCards
chiB
GenBank Gene Database
Z36295
GenBank Protein Database
677861
UniProtKB
Q54276
UniProt Accession
Q54276_SERMA
>Chitinase
MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC
AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPASR
AKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTITDGRQALPYQ
LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFY
NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS
GGNGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGNYGYQRLWN
DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR
YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG
YITSAPGSDSAWLKVGRVA
>1500 bp
ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCAACCAACCAAATCAATAAC
TACACCGAGACCGATACGTCCGTCGTGCCATTCCCGGTTTCCAACATTACGCCGGCCAAA
GCCAAACAGCTGACGCACATCAACTTCTCGTTCCTGGATATCAACAGCAATCTGGAATGC
GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTCTGACCGCG
CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC
AACGATCTGGGCGTGTCGCACGCCAACTATGTCAACGCGGTGAAAACCCCGGCGTCGCGC
GCCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGTGTGGAC
ATCGACTGGGAGTACCCGCAAGCGGCGGAAGTGGACGGCTTCATCGCCGCGCTGCAGGAG
ATCCGCACCTTGCTGAACCAGCAAACCATCACAGACGGCCGCCAGGCGTTGCCGTACCAG
TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG
CAGATCGTCGCGCCGCTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG
GAGAAGGTAACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC
AACGCGCTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC
AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAACACCTGATGATGGAAGGCGTG
CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTATGGCCGCGCCTTCAAGGGCGTCAGC
GGCGGCAACGGTGGGCAATACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAGC
ACCGACTACTGGCTGGTGGGCTGCGAAGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC
TCCTATCGCCAGTTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC
GACAAGACCAAAACCCCTTATCTGTATCATGCGCAGAACGGGCTGTTCGTCACCTATGAC
GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTG
ATGTTCTGGCATCTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC
TATTTCAACGCCGCGGACTACGACGACAGCCAGCTGGATATGGGCACCGGGCTGCGCTAC
ACCGGCGTCGGCCCCGGCAACCTGCCTATCATGACCGCGCCGGCCTATGTGCCGGGCACC
ACTTACGCGCAGGGCGCGCTGGTGTCCTACCAGGGCTACGTCTGGCAGACCAAGTGGGGT
TACATCACCTCTGCACCGGGTTCAGACAGCGCCTGGCTGAAGGTGGGCCGCGTAGCGTAA
PF00704
Glyco_hydro_18
PF02839
CBM_5_12
component
extracellular region
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
function
binding
process
metabolism
process
glucosamine metabolism
process
macromolecule metabolism
process
N-acetylglucosamine metabolism
process
carbohydrate metabolism
process
chitin metabolism
process
chitin catabolism
process
nitrogen compound metabolism
process
amine metabolism
process
physiological process
process
amino sugar metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object