Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06904"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the penems. These are organic heterocyclic compounds containing a penem moiety, which is a 2,3-didehydropenam derivative. Penems Organic Compounds Heterocyclic Compounds Lactams Beta Lactams Thiazolecarboxylic Acids Thiazolines Tertiary Carboxylic Acid Amides Hemiaminals Azetidines Tertiary Amines Carboxylic Acid Esters Enolates Carboxylic Acids Ethers Polyamines Aminals tertiary carboxylic acid amide thiazole meta-thiazoline carboxylic acid ester carboxamide group tertiary amine azetidine hemiaminal aminal polyamine ether carboxylic acid enolate carboxylic acid derivative amine organonitrogen compound logP 1.83 ALOGPS logS -2.3 ALOGPS Water Solubility 1.43e+00 g/l ALOGPS logP 0.74 ChemAxon IUPAC Name propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate ChemAxon Traditional IUPAC Name propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate ChemAxon Molecular Weight 299.343 ChemAxon Monoisotopic Weight 299.082743349 ChemAxon SMILES [H][C@](C)(OC(C)=O)[C@@]1([H])C(=O)[N@]2C(=CS[C@@]12[H])C(=O)OCCC ChemAxon Molecular Formula C13H17NO5S ChemAxon InChI InChI=1S/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10+,12+/m1/s1 ChemAxon InChIKey InChIKey=NEPDBQXSCUYOPA-VHRDEZTHSA-N ChemAxon Polar Surface Area (PSA) 72.91 ChemAxon Refractivity 73.22 ChemAxon Polarizability 30.38 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 15.1 ChemAxon pKa (strongest basic) -6.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6323187 PubChem Substance 99443375 ChemSpider 4883308 PDB 1PN BE0001322 Signal peptidase I Escherichia coli (strain K12) # 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 Signal peptidase I Intracellular trafficking, secretion, and vesicular transport Cleavage of hydrophobic, N-terminal signal or leader sequences from secreted and periplasmic proteins lepB Cell inner membrane; multi-pass membrane protein 4-22 59-77 7.43 35961.0 Escherichia coli (strain K12) GenBank Gene Database K00426 GenBank Protein Database 146600 UniProtKB P00803 UniProt Accession LEP_ECOLI EC 3.4.21.89 Leader peptidase I SPase I >Signal peptidase I MANMFALILVIATLVTGILWCVDKFFFAPKRRERQAAAQAAAGDSLDKATLKKVAPKPGW LETGASVFPVLAIVLIVRSFIYEPFQIPSGSMMPTLLIGDFILVEKFAYGIKDPIYQKTL IETGHPKRGDIVVFKYPEDPKLDYIKRAVGLPGDKVTYDPVSKELTIQPGCSSGQACENA LPVTYSNVEPSDFVQTFSRRNGGEATSGFFEVPKNETKENGIRLSERKETLGDVTHRILT VPIAQDQVGMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAI WMSFDKQEGEWPTGLRLSRIGGIH >972 bp ATGGCGAATATGTTTGCCCTGATTCTGGTGATTGCCACACTGGTGACGGGCATTTTATGG TGCGTGGATAAATTCTTTTTCGCACCTAAACGGCGGGAACGTCAGGCAGCGGCGCAGGCG GCTCGGGACTCACTGGATAAAGCAACGTTGAAAAAGGTTGCGCCGAAGCCTGGCTGGCTG GAAACCGGTGCTTCTGTTTTTCCGGTACTGGCTATCGTATTGATTGTGCGTTCGTTTATT TATGAACCGTTCCAGATCCCGTCAGGTTCGATGATGCCGACTCTGTTAATTGGTGATTTT ATTCTGGTAGAGAAGTTTGCTTATGGCATTAAAGATCCTATCTACCAGAAAACGCTGATC GAAAACGGTCATCCGAAACGCGGCGATATCGTGGTCTTTAAATATCCGGAAGATCCAAAG CTTGATTACATCAAGCGCGCGGTCGGTTTACCGGGCGATAAAGTCACTTACGATCCGGTC TCAAAAGAGCTGACGATTCAACCGGGATGCAGTTCCGGCCAGGCGTGTGAAAACGCGCTG CCGGCTACCTACTCAAACGTGGAACCGAGCGATTTCGTTCAGACCTTCTCACGCCGTAAT GGTGGGGAAGCGACCAGCGGATTCTTTGAAGTGCCGAAAAACGAAACCAAAGAAAATGGA ATTCGTCTTTCCGAGCGTAAAGAGACACTGGGTGATGTGACGCACCGCATTCTGACAGTG CCGATTGCGCAGGATCAGGTGGGGATGTATTACCAGCAGCCAGGGCAACAACTGGCAACC TGGATTGTTCCTCCGGGACAATACTTCATGATGGGCGACAACCGCGACAACAGCGCGGAC AGCCGTTACTGGGGCTTTGTGCCGGAAGCGAATCTGGTCGGTCGGGCAACGGCTATCTGG ATGAGCTTCGATAAGCAAGAAGGCGAATGGCCGACTGGTCTGCGCTTAAGTCGCATTGGC GGCATCCATTAA PF00717 Peptidase_S24 component cell component membrane function hydrolase activity function peptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
rdfs:label	"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE"

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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