Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04229"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane"
|
| owl:sameAs | |
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids.
Alpha Amino Acid Amides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Tricarboxylic Acids and Derivatives
Polyols
Secondary Carboxylic Acid Amides
Tertiary Amines
Polyamines
Enolates
Carboxylic Acids
Alkylthiols
tricarboxylic acid derivative
tertiary amine
secondary carboxylic acid amide
carboxamide group
polyol
alkylthiol
polyamine
enolate
carboxylic acid
amine
organonitrogen compound
logP
-1.3
ALOGPS
logS
-3.1
ALOGPS
Water Solubility
3.91e-01 g/l
ALOGPS
logP
-6
ChemAxon
IUPAC Name
2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
ChemAxon
Traditional IUPAC Name
[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
ChemAxon
Molecular Weight
511.613
ChemAxon
Monoisotopic Weight
511.177054437
ChemAxon
SMILES
OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS
ChemAxon
Molecular Formula
C18H33N5O8S2
ChemAxon
InChI
InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
ChemAxon
InChIKey
InChIKey=MRDWXQKAAKNXSP-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
179.82
ChemAxon
Refractivity
124.84
ChemAxon
Polarizability
51.79
ChemAxon
Rotatable Bond Count
20
ChemAxon
H Bond Acceptor Count
11
ChemAxon
H Bond Donor Count
7
ChemAxon
pKa (strongest acidic)
2.42
ChemAxon
pKa (strongest basic)
8.9
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
5289611
PubChem Substance
46508339
PDB
YMA
BE0001952
Pseudoazurin
Alcaligenes faecalis
# 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
Pseudoazurin
Energy production and conversion
This soluble electron transfer copper protein is required for the inactivation of copper-containing nitrite reductase in the presence of oxygen. Serves as a direct electron donor to the nitrite reductase
Periplasm
None
8.45
15648.0
Alcaligenes faecalis
GenBank Gene Database
M18267
GenBank Protein Database
141904
UniProtKB
P04377
UniProt Accession
AZUP_ALCFA
Blue copper protein
Cupredoxin
Pseudoazurin precursor
>Pseudoazurin precursor
MRNIAIKFAAAGILAMLAAPALAENIEVHMLNKGAEGAMVFEPAYIKANPGDTVTFIPVD
KGHNVESIKDMIPEGAEKFKSKINENYVLTVTQPGAYLVKCTPHYAMGMIALIAVGDSPA
NLDQIVSAKKPKIVQERLEKVIASAK
>441 bp
ATGCGTAACATCGCGATCAAATTTGCTGCCGCAGGCATCCTCGCCATGCTGGCTGCCCCC
GCTCTTGCCGAAAATATCGAAGTTCATATGCTCAACAAGGGCGCCGAGGGCGCCATGGTT
TTCGAGCCTGCCTATATCAAGGCCAATCCCGGCGACACGGTCACCTTTATTCCGGTGGAC
AAAGGACATAATGTCGAATCCATCAAGGACATGATCCCTGAAGGCGCCGAAAAGTTCAAA
AGCAAGATCAACGAGAACTATGTGCTGACGGTTACCCAGCCCGGCGCATATCTGGTAAAG
TGCACACCGCATTATGCCATGGGTATGATCGCGCTCATCGCTGTCGGTGACAGCCCGGCC
AATCTCGACCAGATCGTTTCGGCCAAGAAGCCGAAGATTGTTCAGGAGCGGCTGGAAAAG
GTCATCGCCAGCGCCAAATAA
PF00127
Copper-bind
function
ion binding
function
cation binding
function
transition metal ion binding
function
transporter activity
function
electron transporter activity
function
binding
function
copper ion binding
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object