Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02832"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Siroheme"
|
| rdf:type | |
| drugbank:description |
"
52553-42-1
experimental
This compound belongs to the metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Metallotetrapyrroles
Organic Compounds
Heterocyclic Compounds
Tetrapyrroles and Derivatives
Metallotetrapyrroles
Substituted Pyrroles
Pyrrolines
Polyols
Polyamines
Metalloheterocyclic Compounds
Enolates
Carboxylic Acids
substituted pyrrole
pyrrole
pyrroline
polyol
carboxylic acid derivative
enolate
polyamine
carboxylic acid
organonitrogen compound
logP
1.54
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
2.96e-01 g/l
ALOGPS
logP
-0.61
ChemAxon
IUPAC Name
3-[(1S,5S,10S)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,6,8,11,13,15,17,19,21(24)-nonaen-4-yl]propanoic acid
ChemAxon
Traditional IUPAC Name
siroheme
ChemAxon
Molecular Weight
914.645
ChemAxon
Monoisotopic Weight
914.194523449
ChemAxon
SMILES
C[C@@]1(CC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C8=CC(N2[Fe@]6(N34)N78)=C1CCC(O)=O)C(CC(O)=O)=C5CCC(O)=O
ChemAxon
Molecular Formula
C42H42FeN4O16
ChemAxon
InChI
InChI=1S/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1
ChemAxon
InChIKey
InChIKey=PGYXHNRRBJLFEV-NBUGCWMUSA-N
ChemAxon
Polar Surface Area (PSA)
313.05
ChemAxon
Refractivity
218.95
ChemAxon
Polarizability
91.55
ChemAxon
Rotatable Bond Count
20
ChemAxon
H Bond Acceptor Count
19
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
2.65
ChemAxon
Physiological Charge
-7
ChemAxon
Number of Rings
8
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
ChEBI
28599
PubChem Compound
11968291
PubChem Substance
46507092
KEGG Compound
C00748
ChemSpider
10137897
PDB
SRM
BE0001900
Sulfite reductase [NADPH] hemoprotein beta-component
Escherichia coli (strain K12)
# 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
Sulfite reductase [NADPH] hemoprotein beta-component
Inorganic ion transport and metabolism
This enzyme catalyzes the 6-electron reduction of sulfite to sulfide. This is one of several activities required for the biosynthesis of L-cysteine from sulfate
cysI
None
7.7
63999.0
Escherichia coli (strain K12)
GenBank Gene Database
M23008
GenBank Protein Database
145680
UniProtKB
P17846
UniProt Accession
CYSI_ECOLI
EC 1.8.1.2
SIR-HP
SIRHP
>Sulfite reductase [NADPH] hemoprotein beta-component
MSEKHPGPLVVEGKLTDAERMKHESNYLRGTIAEDLNDGLTGGFKGDNFLLIRFHGMYQQ
DDRDIRAERAEQKLEPRHAMLLRCRLPGGVITTKQWQAIDKFAGENTIYGSIRLTNRQTF
QFHGILKKNVKPVHQMLHSVGLDALATANDMNRNVLCTSNPYESQLHAEAYEWAKKISEH
LLPRTRAYAEIWLDQEKVATTDEEPILGQTYLPRKFKTTVVIPPQNDIDLHANDMNFVAI
AENGKLVGFNLLVGGGLSIEHGNKKTYARTASEFGYLPLEHTLAVAEAVVTTQRDWGNRT
DRKNAKTKYTLERVGVETFKAEVERRAGIKFEPIRPYEFTGRGDRIGWVKGIDDNWHLTL
FIENGRILDYPARPLKTGLLEIAKIHKGDFRITANQNLIIAGVPESEKAKIEKIAKESGL
MNAVTPQRENSMACVSFPTCPLAMAEAERFLPSFIDNIDNLMAKHGVSDEHIVMRVTGCP
NGCGRAMLAEVGLVGKAPGRYNLHLGGNRIGTRIPRMYKENITEPEILASLDELIGRWAK
EREAGEGFGDFTVRAGIIRPVLDPARDLWD
>1719 bp
ATGAGCATGAGCGAAAAACATCCAGGGCCTTTAGTGGTCGAAGGAAAACTGACAGACGCC
GAGCGCATGAAGCTTGAAAGCAACTACCTGCGCGGCACCATTGCGGAAGATTTAAACGAC
GGTCTGACCGGCGGCTTTAAGGGCGACAACTTCCTGCTGATCCGCTTCCACGGCATGTAT
CAGCAGGATGACCGCGACATCCGCGCCGAACGTGCTGAACAGAAGCTGGAGCCGCGCCAC
GCGATGCTGTTGCGCTGCCGTCTGCCGGGTGGGGTGATTACCACTAAACAGTGGCAGGCG
ATAGACAAATTTGCCGGTGAAAACACCATCTATGGCAGCATTCGCCTGACCAACCGCCAG
ACGTTTCAGTTCCACGGCATTCTGAAAAAGAACGTCAAACCGGTGCACCAGATGCTGCAC
TCGGTTGGTCTTGATGCGCTGGCGACCGCTAACGACATGAACCGTAACGTACTCTGCACC
TCGAACCCTTACGAGTCGCAGCTACACGCGGAAGCGTACGAGTGGGCGAAGAAGATTTCT
GAGCATCTGCTGCCGCGTACCCGCGCGTATGCGGAGATCTGGCTCGACCAGGAAAAAGTC
GCCACTACTGATGAAGAACCGATCCTCGGCCAGACCTACCTGCCGCGTAAATTCAAAACC
ACGGTAGTGATCCCGCCACAGAACGATATCGATCTGCACGCCAACGACATGAACTTCGTG
GCGATCGCCGAAAACGGCAAGCTGGTGGGCTTTAACCTGTTGGTGGGCGGTGGGCTTTCC
ATCGAACACGGCAACAAGAAAACCTACGCCCGCACCGCGAGTGAGTTTGGCTATCTGCCG
CTGGAGCATACGCTGGCGGTGGCCGAAGCCGTCGTGACAACTCAACGTGACTGGGGTAAC
CGAACCGATCGTAAAAATGCCAAAACCAAATACACGCTGGAGCGCGTGGGGGTTGAGACG
TTTAAAGCGGAAGTGGAGCGTCGCGCGGGGATCAAATTTGAACCGATCCGTCCATATGAG
TTCACCGGACGAGGCGATCGTATTGGCTGGGTTAAGGGCATTGATGATAACTGGCACCTG
ACGCTGTTTATCGAAAATGGTCGCATCCTTGATTATCCGGCGCGTCCGCTGAAAACCGGC
CTGCTGGAGATCGCGAAGATCCACAAAGGCGATTTCCGCATTACGGCGAACCAGAATCTG
ATCATCGCCGGTGTACCGGAAAGCGAGAAAGCGAAGATCGAGAAGATCGCCAAAGAGAGC
GGGTTAATGAATGCCGTCACGCCGCAGCGTGAAAACTCAATGGCCTGCGTGTCATTCCCG
ACTTGCCCGCTGGCGATGGCGGAAGCGGAGCGTTTCCTGCCGTCTTTTATCGACAACATC
GATAATTTAATGGCGAAACATGGTGTCAGCGATGAGCATATCGTGATGCGTGTAACAGGC
TGCCCGAACGGTTGTGGTCGCGCGATGCTGGCGGAAGTGGGCCTGGTGGGTAAAGCGCCG
GGTCGCTACAACCTGCATCTTGGCGGCAACCGCATTGGGACACGTATCCCTCGGATGTAT
AAAGAAAACATCACCGAGCCGGAAATCCTGGCGTCGCTTGATGAACTGATAGGGCGCTGG
GCGAAAGAGCGCGAAGCGGGTGAAGGCTTCGGCGACTTTACGGTGCGTGCGGGCATCATT
CGCCCGGTGCTCGATCCGGCGCGCGATTTGTGGGATTAA
PF01077
NIR_SIR
PF03460
NIR_SIR_ferr
component
sulfite reductase complex (NADPH)
component
protein complex
function
transporter activity
function
oxidoreductase activity, acting on other nitrogenous compounds as donors, iron-sulfur protein as acceptor
function
catalytic activity
function
electron transporter activity
function
sulfite reductase (NADPH) activity
function
cofactor binding
function
coenzyme binding
function
oxidoreductase activity
function
NADP binding
function
ion binding
function
cation binding
function
transition metal ion binding
function
binding
function
iron ion binding
function
oxidoreductase activity, acting on other nitrogenous compounds as donors
process
metabolism
process
generation of precursor metabolites and energy
process
nitrate metabolism
process
cellular metabolism
process
electron transport
process
nitrate assimilation
process
amino acid metabolism
process
amino acid and derivative metabolism
process
nitrogen compound metabolism
process
amino acid biosynthesis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object