Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08761"

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 Phenols and Derivatives Diazinanes Secondary Carboxylic Acid Amides Polyols Enols Polyamines Carboxylic Acids phenol derivative 1,4-diazinane benzene secondary carboxylic acid amide carboxamide group polyol polyamine carboxylic acid enol carboxylic acid derivative organonitrogen compound logP 1.25 ALOGPS logS -3.4 ALOGPS Water Solubility 1.47e-01 g/l ALOGPS logP 1.63 ChemAxon IUPAC Name (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione ChemAxon Traditional IUPAC Name (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione ChemAxon Molecular Weight 326.3465 ChemAxon Monoisotopic Weight 326.126657074 ChemAxon SMILES [H][C@@]1(CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(CC2=CC=C(O)C=C2)NC1=O ChemAxon Molecular Formula C18H18N2O4 ChemAxon InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=NGPCLOGFGKJCBP-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 98.66 ChemAxon Refractivity 87.79 ChemAxon Polarizability 32.23 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.19 ChemAxon pKa (strongest basic) -4.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 9442361 PDB YTT BE0001873 Mycocyclosin synthase Mycobacterium tuberculosis # 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 Mycocyclosin synthase Secondary metabolites biosynthesis, transport and catabolism cyp121 222-242 6.64 43257.0 Mycobacterium tuberculosis GenBank Gene Database BX842579 GenBank Protein Database 1449345 UniProtKB P0A514 UniProt Accession CP121_MYCTU EC 1.14.-.- P450 MT2 >Cytochrome P450 121 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRF SMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSL LDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKI NWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGS FLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVR KGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIE ALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW >1191 bp ATGACCGCGACCGTTCTGCTCGAGGTCCCGTTCTCTGCACGTGGGGATCGGATTCCTGAC GCCGTCGCAGAATTACGAACCCGCGAGCCTATCCGCAAGGTACGGACCATTACCGGCGCC GAAGCCTGGCTCGTCTCCTCGTATGCACTGTGCACACAGGTGCTCGAGGATCGGCGTTTT TCCATGAAGGAAACCGCCGCTGCCGGCGCCCCCCGCCTGAACGCGCTGACTGTTCCACCC GAAGTGGTCAACAACATGGGAAACATCGCCGACGCGGGACTGCGCAAGGCGGTGATGAAA GCGATCACACCCAAGGCACCCGGGTTGGAGCAATTCCTACGAGACACCGCGAACTCGCTG CTGGACAACCTGATTACCGAGGGCGCACCAGCCGATCTGCGCAATGACTTCGCCGACCCG CTGGCCACTGCCCTGCACTGCAAGGTTCTGGGCATCCCGCAAGAAGACGGCCCGAAGCTG TTCCGTAGCTTGAGTATCGCTTTCATGAGTTCGGCCGACCCGATCCCCGCCGCGAAGATC AACTGGGATCGCGACATCGAATACATGGCCGGAATTCTGGAAAACCCAAACATCACGACC GGCCTCATGGGTGAGCTCAGCCGCCTCCGGAAAGATCCCGCCTACTCGCACGTCTCCGAC GAACTATTCGCGACCATCGGCGTCACTTTCTTCGGTGCCGGCGTCATCTCAACCGGCAGC TTCCTCACCACCGCGCTGATATCGCTGATACAACGCCCGCAACTTCGGAACTTGTTGCAC GAGAAGCCGGAACTGATCCCGGCCGGTGTAGAGGAACTGCTGCGGATCAATCTCTCCTTC GCCGACGGGTTACCGCGCCTGGCCACCGCCGACATCCAGGTCGGCGACGTGCTGGTCCGC AAGGGGGAGCTGGTGCTGGTGCTGCTCGAGGGCGCCAACTTCGATCCCGAGCACTTCCCT AACCCGGGCAGCATCGAACTCGACCGGCCCAACCCCACCTCGCACCTCGCGTTCGGCCGC GGCCAACACTTCTGTCCTGGATCAGCTCTCGGTCGCCGCCACGCACAGATCGGCATCGAA GCGCTGTTGAAAAAGATGCCCGGCGTCGACCTGGCTGTGCCCATCGACCAATTGGTCTGG CGCACCCGATTCCAAAGACGCATCCCCGAACGCCTTCCGGTGCTCTGGTAG PF00067 p450 function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "
rdf:type	drugbank:drugs
rdfs:label	"(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione"

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

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