Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03393"

PredicateValue (sorted: default)
rdfs:label
"(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-"
rdf:type
drugbank:description
" experimental This compound belongs to the cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters Macrolactams Macrolides and Analogues Azaspirodecane Derivatives Phenols and Derivatives Piperidinones Delta Lactams Oxanes Diazinanes Secondary Carboxylic Acid Amides Carboxylic Acid Esters Carboxylic Acid Hydrazides Secondary Alcohols Ketones Enolates Carboxylic Acids Enols Ethers Polyamines Hydrazines and Derivatives macrolide alpha-amino acid ester macrolactam azaspirodecane delta-lactam phenol derivative piperidinone oxane 1,2-diazinane benzene piperidine ketone secondary alcohol secondary carboxylic acid amide carboxylic acid ester carboxylic acid hydrazide lactam carboxamide group ether polyamine enol enolate carboxylic acid alcohol organonitrogen compound carbonyl group hydrazine derivative logP 4.52 ALOGPS logS -5 ALOGPS Water Solubility 1.14e-02 g/l ALOGPS logP 5.75 ChemAxon IUPAC Name (3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone ChemAxon Traditional IUPAC Name (3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone ChemAxon Molecular Weight 1090.3902 ChemAxon Monoisotopic Weight 1089.661338023 ChemAxon SMILES CC[C@@H]1C[C@H](C)[C@]2(O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C/C=C\[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC4=CC=CC(O)=C4)C(=O)N4CCC[C@H](N4)C(=O)O3)[C@H](C)[C@@H](O)[C@@H]2C)NC1=O ChemAxon Molecular Formula C60H91N5O13 ChemAxon InChI InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1 ChemAxon InChIKey InChIKey=ONJZYZYZIKTIEG-PMMGGZNHSA-N ChemAxon Polar Surface Area (PSA) 273.39 ChemAxon Refractivity 310.58 ChemAxon Polarizability 120.51 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 9.45 ChemAxon pKa (strongest basic) 0.82 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936659 PubChem Substance 46505741 PDB SFA BE0001014 Peptidyl-prolyl cis-trans isomerase A Human # 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 # 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 Peptidyl-prolyl cis-trans isomerase A Posttranslational modification, protein turnover, chaperones PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides PPIA 7p13 Cytoplasm None 7.97 18013.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9253 GenAtlas PPIA GeneCards PPIA GenBank Gene Database Y00052 GenBank Protein Database 30309 UniProtKB P62937 UniProt Accession PPIA_HUMAN Cyclophilin A Cyclosporin A-binding protein EC 5.2.1.8 PPIase A Rotamase A >Peptidyl-prolyl cis-trans isomerase A MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGF MCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTE WLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE >498 bp ATGGTCAACCCCACCGTGTTCTTCGACATTGCCGTCGACGGCGAGCCCTTGGGCCGCGTC TCCTTTGAGCTGTTTGCAGACAAGGTCCCAAAGACAGCAGAAAATTTTCGTGCTCTGAGC ACTGGAGAGAAAGGATTTGGTTATAAGGGTTCCTGCTTTCACAGAATTATTCCAGGGTTT ATGTGTCAGGGTGGTGACTTCACACGCCATAATGGCACTGGTGGCAAGTCCATCTATGGG GAGAAATTTGAAGATGAGAACTTCATCCTAAAGCATACGGGTCCTGGCATCTTGTCCATG GCAAATGCTGGACCCAACACAAATGGTTCCCAGTTTTTCATCTGCACTGCCAAGACTGAG TGGTTGGATGGCAAGCATGTGGTGTTTGGCAAAGTGAAAGAAGGCATGAATATTGTGGAG GCCATGGAGCGCTTTGGGTCCAGGAATGGCAAGACCAGCAAGAAGATCACCATTGCTGAC TGTGGACAACTCGAATAA PF00160 Pro_isomerase process protein folding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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