Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04545"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Piperidines
Organic Compounds
Heterocyclic Compounds
Piperidines
Secondary Alcohols
1,2-Diols
1,2-Aminoalcohols
Dialkylamines
Primary Alcohols
Polyamines
1,2-aminoalcohol
1,2-diol
secondary alcohol
secondary amine
secondary aliphatic amine
polyamine
primary alcohol
alcohol
amine
organonitrogen compound
logP
-1.7
ALOGPS
logS
0.56
ALOGPS
Water Solubility
5.38e+02 g/l
ALOGPS
logP
-2.3
ChemAxon
IUPAC Name
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
ChemAxon
Traditional IUPAC Name
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
ChemAxon
Molecular Weight
147.1723
ChemAxon
Monoisotopic Weight
147.089543287
ChemAxon
SMILES
OC[C@H]1CNC[C@@H](O)[C@@H]1O
ChemAxon
Molecular Formula
C6H13NO3
ChemAxon
InChI
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
ChemAxon
InChIKey
InChIKey=QPYJXFZUIJOGNX-HSUXUTPPSA-N
ChemAxon
Polar Surface Area (PSA)
72.72
ChemAxon
Refractivity
35.5
ChemAxon
Polarizability
14.68
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
13.52
ChemAxon
pKa (strongest basic)
8.8
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
447607
PubChem Substance
46505453
PDB
IFM
BE0001810
Beta-glucosidase A
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
# 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
Beta-glucosidase A
Carbohydrate transport and metabolism
Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose
bglA
Cytoplasmic
None
5.64
51549.0
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
GenBank Gene Database
X74163
GenBank Protein Database
395291
UniProtKB
Q08638
UniProt Accession
BGLA_THEMA
Beta-D- glucoside glucohydrolase
Cellobiase
EC 3.2.1.21
Gentiobiase
>Beta-glucosidase A
MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR
WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY
HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH
APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR
FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV
KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV
SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD
YSTQKRIVKDSGYWYSNVVKNNGLED
>1341 bp
ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG
ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT
ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA
TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC
AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT
TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT
CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG
GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC
TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC
GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA
CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT
TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA
TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC
CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG
TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG
AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA
GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA
GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT
AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT
CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC
CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC
TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA
AACAACGGTCTGGAAGACTGA
PF00232
Glyco_hydro_1
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
process
physiological process
BE0002490
Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
Mycobacterium tuberculosis
unknown
Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
celA1
Cytoplasmic
None
8.2
39974.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842572
UniProtKB
Q79G13
UniProt Accession
Q79G13_MYCTU
CARBOXYMETHYL CELLULASE
EC 3.2.1.4
ENDO-1,4-BETA-GLUCANASE
ENDOGLUCANASE
FI-CMCASE
>POSSIBLE CELLULASE CELA1
MTRRTGQRWRGTLPGRRPWTRPAPATCRRHLAFVELRHYFARVMSSAIGSVARWIVPLLG
VAAVASIGVIADPVRVVRAPALILVDAANPLAGKPFYVDPASAAMVAARNANPPNAELTS
VANTPQSYWLDQAFPPATVGGTVARYTGAAQAAGAMPVLTLYGIPHRDCGSYASGGFATG
TDYRGWIDAVASGLGSSPATIIVEPDALAMADCLSPDQRQERFDLVRYAVDTLTRDPAAA
VYVDAGHSRWLSAEAMAARLNDVGVGRARGFSLNVSNFYTTDEEIGYGEAISGLTNGSHY
VIDTSRNGAGPAPDAPLNWCNPSGRALGAPPTTATAGAHADAYLWIKRPGESDGTCGRGE
PQAGRFVSQYAIDLAHNAGQ
>1143 bp
ATGACGCGTCGGACTGGGCAGCGATGGCGCGGGACTCTGCCCGGGCGCCGGCCTTGGACA
CGGCCAGCGCCCGCCACCTGTCGTCGGCATTTGGCGTTTGTCGAATTGCGGCATTATTTT
GCTCGGGTGATGTCATCAGCTATTGGTTCGGTCGCGCGGTGGATAGTCCCCCTCCTGGGG
GTTGCAGCCGTTGCTTCCATCGGTGTTATCGCGGACCCGGTGCGGGTCGTTCGGGCCCCG
GCGTTGATCCTGGTCGATGCGGCAAACCCGCTGGCCGGAAAGCCCTTCTACGTCGATCCC
GCCTCGGCGGCCATGGTCGCCGCGCGCAACGCCAACCCGCCGAACGCCGAGCTGACCTCC
GTCGCCAACACCCCGCAGTCCTACTGGCTCGACCAGGCATTCCCGCCGGCGACCGTCGGC
GGCACGGTTGCCAGGTACACCGGAGCGGCGCAGGCGGCCGGCGCCATGCCGGTTCTGACG
CTGTATGGAATCCCCCATCGCGACTGCGGTAGCTACGCATCCGGTGGGTTCGCGACGGGC
ACTGATTACCGCGGGTGGATCGACGCTGTCGCATCCGGCCTGGGCTCATCGCCGGCGACG
ATCATCGTCGAACCCGATGCGCTGGCCATGGCCGACTGCCTGTCGCCTGACCAGCGCCAG
GAACGTTTCGACTTGGTGCGCTACGCCGTCGACACGCTGACCCGCGACCCGGCCGCTGCC
GTGTACGTCGATGCGGGGCATTCGCGCTGGCTGAGCGCCGAGGCAATGGCCGCCAGGCTC
AACGATGTCGGTGTGGGCCGCGCGCGCGGGTTTAGCCTCAACGTCTCGAACTTCTACACC
ACCGATGAGGAAATCGGCTATGGCGAGGCGATTTCGGGGCTCACGAACGGTTCGCATTAC
GTGATCGACACGTCGCGCAACGGCGCCGGACCCGCGCCCGACGCCCCGCTCAACTGGTGT
AACCCCAGCGGCCGCGCCCTGGGCGCACCGCCCACCACGGCGACCGCGGGCGCGCACGCC
GACGCTTACCTGTGGATCAAACGTCCCGGGGAATCGGACGGAACCTGCGGTCGCGGGGAG
CCTCAGGCGGGTCGGTTCGTTAGCCAGTACGCCATCGATCTGGCCCACAACGCCGGCCAG
TAG
PF01341
Glyco_hydro_6
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
process
physiological process
BE0001219
Endoglucanase 5A
Bacillus agaradhaerens
# 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
Endoglucanase 5A
Carbohydrate transport and metabolism
Endohydrolysis of 1,4-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans
cel5A
Cytoplasmic
None
3.96
44702.0
Bacillus agaradhaerens
GenBank Gene Database
AF067428
GenBank Protein Database
3193120
UniProtKB
O85465
UniProt Accession
GUN5_BACAG
Alkaline cellulase
EC 3.2.1.4
Endo-1,4-beta-glucanase 5A
>Endoglucanase 5A
MKKITTIFVVLLMTVALFSIGNTTAADNDSVVEEHGQLSISNGELVNERGEQVQLKGMSS
HGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDI
YVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPY
AEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQV
DYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAAL
MPGANPTGGWTEAELSPSGTFVREKIRESASIPPSDPTPPSDPGEPDPTPPSDPGEYPAW
DPNQIYTNEIVYHNGQLWQAKWWTQNQEPGDPYGPWEPLN
>1203 bp
ATGAAAAAGATAACTACTATTTTTGTCGTATTGCTTATGACAGTGGCGTTGTTCAGTATA
GGAAACACGACTGCTGCTGATAATGATTCAGTTGTAGAAGAACATGGGCAATTAAGTATT
AGTAACGGTGAATTAGTCAATGAACGAGGCGAACAAGTTCAGTTAAAAGGGATGAGTTCC
CATGGTTTGCAATGGTACGGTCAATTTGTAAACTATGAAAGTATGAAATGGCTAAGAGAT
GATTGGGGAATAAATGTATTCCGAGCAGCAATGTATACCTCTTCAGGAGGATATATTGAT
GATCCATCAGTAAAGGAAAAAGTAAAAGAGGCTGTTGAAGCTGCGATAGACCTTGATATA
TATGTGATCATTGATTGGCATATCCTTTCAGACAATGACCCAAATATATATAAAGAAGAA
GCGAAGGATTTCTTTGATGAAATGTCAGAGTTGTATGGAGACTATCCGAATGTGATATAC
GAAATTGCAAATGAACCGAATGGTAGTGATGTTACGTGGGGCAATCAAATAAAACCGTAT
GCAGAGGAAGTCATTCCGATTATTCGTAACAATGACCCTAATAACATTATTATTGTAGGT
ACAGGTACATGGAGTCAGGATGTCCATCATGCAGCTGATAATCAGCTTGCAGATCCTAAC
GTCATGTATGCATTTCATTTTTATGCAGGGACACATGGTCAAAATTTACGAGACCAAGTA
GATTATGCATTAGATCAAGGAGCAGCGATATTTGTTAGTGAATGGGGAACAAGTGCAGCT
ACAGGTGATGGTGGCGTGTTTTTAGATGAAGCACAAGTGTGGATTGACTTTATGGATGAA
AGAAATTTAAGCTGGGCCAACTGGTCTCTAACGCATAAAGATGAGTCATCTGCAGCGTTA
ATGCCAGGTGCAAATCCAACTGGTGGTTGGACAGAGGCTGAACTATCTCCATCTGGTACA
TTTGTGAGGGAAAAAATAAGAGAATCAGCATCTATTCCGCCAAGCGATCCAACACCGCCA
TCTGATCCAGGAGAACCGGATCCAACGCCCCCAAGTGATCCAGGAGAGTATCCAGCATGG
GATCCAAATCAAATTTACACAAATGAAATTGTGTACCATAACGGCCAGCTATGGCAAGCA
AAATGGTGGACACAAAATCAAGAGCCAGGTGACCCGTACGGTCCGTGGGAACCACTCAAT
TAA
PF02839
CBM_5_12
PF00150
Cellulase
component
extracellular region
function
carbohydrate binding
function
binding
function
catalytic activity
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
process
physiological process
process
metabolism
process
macromolecule metabolism
process
carbohydrate 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