Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01743"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"Pyoverdine-Chromophore"
|
| 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
Macrolactams
N-acyl-alpha Amino Acids and Derivatives
Alpha Amino Acid Amides
Hydroquinolones
Aminoquinolines and Derivatives
Hydroquinolines
Catechols
Diazinanes
Guanidines
Polyols
Secondary Carboxylic Acid Amides
Secondary Alcohols
Tertiary Amines
Enamines
Enolates
Dialkylamines
Enols
Carboxylic Acids
Polyamines
Amidines
Primary Alcohols
n-acyl-alpha amino acid or derivative
macrolactam
alpha-amino acid amide
dihydroquinolone
aminoquinoline
dihydroquinoline
alpha-amino acid or derivative
1,2-diphenol
phenol derivative
benzene
1,3-diazinane
secondary carboxylic acid amide
carboxamide group
secondary alcohol
guanidine
tertiary amine
polyol
primary alcohol
polyamine
amidine
enol
enamine
secondary amine
carboxylic acid
enolate
secondary aliphatic amine
alcohol
amine
organonitrogen compound
logP
-1.7
ALOGPS
logS
-2.9
ALOGPS
Water Solubility
1.62e+00 g/l
ALOGPS
logP
-12
ChemAxon
IUPAC Name
3-{[(1R,4aS)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(3R,6R,9R,12R)-3,6-bis[(1R)-1-hydroxyethyl]-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H,4H,4aH-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}propanoic acid
ChemAxon
Traditional IUPAC Name
pyoverdine-chromophore
ChemAxon
Molecular Weight
1336.3641
ChemAxon
Monoisotopic Weight
1335.605507489
ChemAxon
SMILES
C[C@@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H]1CCN[C@H]2N1C1=CC(O)=C(O)C=C1C=C2NC(=O)CCC(O)=O)[C@@H](C)O
ChemAxon
Molecular Formula
C55H85N17O22
ChemAxon
InChI
InChI=1S/C55H85N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30-,31-,32-,33-,35+,36+,37-,43-,44-,45+/m1/s1
ChemAxon
InChIKey
InChIKey=IXTLVPXCZJJUQB-BXEOTLQGSA-N
ChemAxon
Polar Surface Area (PSA)
607.93
ChemAxon
Refractivity
333.18
ChemAxon
Polarizability
133.57
ChemAxon
Rotatable Bond Count
30
ChemAxon
H Bond Acceptor Count
27
ChemAxon
H Bond Donor Count
23
ChemAxon
pKa (strongest acidic)
3.6
ChemAxon
pKa (strongest basic)
11.85
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936203
PubChem Substance
46507877
PDB
PVD
BE0001305
Ferripyoverdine receptor
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
# 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
Ferripyoverdine receptor
Inorganic ion transport and metabolism
Receptor for the siderophore ferripyoverdine
fpvA
Cell outer membrane
None
5.28
91168.0
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
GenBank Gene Database
L10210
GenBank Protein Database
294361
UniProtKB
P48632
UniProt Accession
FPVA_PSEAE
Ferripyoverdine receptor precursor
>Ferripyoverdine receptor precursor
MPAPHGLSPLSKAFLMRRAFQRRILPHSLAMALSLPLAGYVQAQEVEFDIPPQALGSALQ
EFGRQADIQVLYRPEEVRNKRSSAIKGKLEPNQAITELLRGTGASVDFQGNAITISVAEA
ADSSVDLGATMITSNQLGTITEDSGSYTPGTIATATRLVLTPRETPQSITVVTRQNMDDF
GLNNIDDVMRHTPGITVSAYDTDRNNYYARGFSINNFQYDGIPSTARNVGYSAGNTLSDM
AIYDRVEVLKGATGLLTGAGSLGATINLIRKKPTHEFKGHVELGAGSWDNYRSELDVSGP
LTESGNVRGRAVAAYQDKHSFMDHYERKTSVYYGILEFDLNPDTMLTVGADYQDNDPKGS
GWSGSFPLFDSQGNRNDVSRSFNNGAKWSSWEQYTRTVFANLEHNFANGWVGKVQLDHKI
NGYHAPLGAIMGDWPAPDNSAKIVAQKYTGETKSNSLDIYLTGPFQFLGREHELVVGTSA
SFSHWEGKSYWNLRNYDNTTDDFINWDGDIGKPDWGTPSQYIDDKTRQLGSYMTARFNVT
DDLNLFLGGRVVDYRVTGLNPTIRESGRFIPYVGAVYDLNDTYSVYASYTDIFMPQDSWY
RDSSNKLLEPDEGQNYEIGIKGEYLDGRLNTSLAYFEIHEENRAEEDALYNSKPTNPAIT
YAYKGIKAKTKGYEAEISGELAPGWQVQAGYTHKIIRDDSGKKVSTWEPQDQLSLYTSYK
FKGALDKLTVGGGARWQGKSWQMVYNNPRSRWEKFSQEDYWLVDLMARYQITDKLSASVN
VNNVFDKTYYTNIGFYTSASYGDPRNLMFSTRWDF
>2442 bp
ATGCCAGCACCACACGGTCTCAGTCCTCTGAGTAAGGCGTTTTTGATGCGCCGTGCCTTC
CAACGCAGGATTCTTCCCCACTCGCTCGCCATGGCCCTGAGCCTGCCGCTGGCGGGATAT
GTCCAGGCGCAGGAAGTCGAGTTCGACATCCCTCCCCAGGCGCTGGGCAGCGCACTCCAG
GAGTTCGGCCGCCAGGCGGATATCCAGGTGCTGTATCGCCCGGAAGAGGTCCGGAACAAG
CGTAGCAGTGCGATCAAGGGCAAGCTGGAGCCGAACCAGGCGATTACCGAGCTGCTTCGT
GGCACCGGCGCATCGGTGGACTTCCAGGGCAATGCGATAACCATCAGCGTCGCCGAGGCG
GCGGACAGCAGCGTCGATCTCGGCGCCACCATGATCACCTCCAACCAGTTGGGCACCATC
ACCGAGGACAGCGGCTCCTATACGCCAGGCACTATCGCCACGGCGACCCGCCTGGTCCTG
ACTCCGCGCGAGACGCCCCAGTCGATCACCGTGGTCACCCGCCAGAACATGGACGACTTC
GGCCTCAACAACATCGACGACGTCATGCGCCATACGCCGGGCATCACCGTCTCGGCCTAC
GACACTGACCGCAACAACTACTATGCCCGCGGCTTCTCGATCAACAACTTCCAGTACGAC
GGGATTCCCTCGACGGCCCGCAACGTCGGCTACTCCGCGGGCAATACGCTCAGTGACATG
GCCATCTACGACCGGGTGGAAGTACTCAAGGGGGCGACCGGCCTGCTCACCGGTGCGGGG
TCCCTCGGCGCCACGATCAACCTGATCCGCAAGAAACCTACCCATGAATTCAAGGGCCAT
GTCGAACTGGGCGCGGGCAGTTGGGACAATTACCGCTCCGAACTGGACGTCAGCGGCCCA
CTGACCGAGTCCGGCAACGTCCGCGGCCGGGCGGTAGCCGCCTACCAGGATAAGCACTCG
TTCATGGATCACTACGAGCGCAAAACCAGCGTCTATTACGGCATCCTCGAGTTCGATCTG
AATCCCGACACCATGCTTACCGTCGGCGCCGACTATCAGGACAACGATCCCAAGGGATCG
GGCTGGTCGGGCAGCTTCCCGCTCTTCGACAGCCAGGGCAACCGCAACGACGTCTCCCGC
TCCTTCAACAACGGAGCCAAGTGGAGCAGTTGGGAGCAGTACACCCGCACCGTCTTCGCC
AACCTCGAGCACAATTTCGCCAACGGCTGGGTCGGCAAGGTGCAACTCGATCACAAGATC
AACGGTTACCACGCGCCCCTCGGCGCGATCATGGGCGACTGGCCGGCACCGGACAACAGC
GCCAAGATCGTTGCGCAGAAGTACACCGGCGAAACCAAGAGCAACTCGCTGGATATCTAT
CTCACCGGCCCCTTCCAGTTCCTCGGTCGCGAGCACGAGCTGGTGGTCGGCACCTCGGCT
TCCTTCTCCCACTGGGAGGGCAAGAGCTACTGGAACCTGCGCAACTACGACAACACCACC
GACGACTTCATCAACTGGGACGGCGATATAGGCAAGCCCGACTGGGGTACCCCCTCCCAG
TACATCGATGACAAGACCCGCCAGTTGGGCAGCTACATGACCGCCCGCTTCAATGTGACC
GATGACCTGAACCTGTTCCTAGGTGGACGCGTGGTCGACTACCGGGTAACCGGCCTGAAT
CCGACCATTCGCGAGTCCGGACGCTTCATTCCCTACGTCGGCGCGGTCTACGACCTGAAC
GATACCTACTCCGTCTACGCCAGCTATACCGACATCTTCATGCCGCAGGACAGTTGGTAT
CGCGACAGCAGCAACAAGCTGCTCGAACCCGACGAAGGCCAGAACTACGAGATCGGCATC
AAGGGTGAATATCTCGACGGACGACTCAATACCAGTCTCGCCTACTTCGAGATTCATGAG
GAAAACCGCGCGGAGGAAGACGCCCTCTACAACAGCAAACCGACCAACCCCGCCATCACC
TACGCCTACAAGGGCATCAAGGCCAAGACCAAGGGCTACGAGGCGGAAATCTCGGGTGAA
CTGGCGCCAGGCTGGCAGGTTCAGGCTGGCTATACCCACAAGATCATTCGCGACGACAGT
GGCAAGAAGGTTTCCACCTGGGAGCCTCAGGACCAGTTGAGCCTCTTCACCAGCTACAAG
TTCAAGGGCGCCCTGGACAAGCTCACGGTCGGCGGCGGCGCCCGCTGGCAGGGCAAGAGC
TGGCAGATGGTCAATCCCCGCAGACGCTGGGAAAAGTTCTCCCAGGAAGACTACTGGCTG
GTGGACCTGATGGCCCGCTACCAGATCACCGACAAGCTGTCAGCCAGCGTCAACGTCAAC
AACGTCTTCGACAAGACCTACTACACCAACATCGGTTTCTACACCTCGGCATCCTATGGC
GATCCACGGAACCTGATGTTCAGCACTCGCTGGGACTTCTGA
PF07715
Plug
PF07660
STN
PF00593
TonB_dep_Rec
component
cell
component
outer membrane
component
membrane
function
transition metal ion binding
function
iron ion transporter activity
function
iron ion binding
function
siderophore-iron transporter activity
function
transporter activity
function
ion transporter activity
function
binding
function
signal transducer activity
function
receptor activity
function
ion binding
function
cation transporter activity
function
cation binding
function
di-, tri-valent inorganic cation transporter activity
process
siderophore transport
process
transport
process
nutrient import
process
physiological process
process
cellular physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object