Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04675"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta).
Hybrid Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acids and Derivatives
Benzene and Substituted Derivatives
Dicarboxylic Acids and Derivatives
Tertiary Carboxylic Acid Amides
Secondary Carboxylic Acid Amides
Polyols
Tertiary Amines
Polyamines
Carboxylic Acids
Enolates
Ethers
alpha-amino acid or derivative
dicarboxylic acid derivative
benzene
tertiary carboxylic acid amide
carboxamide group
secondary carboxylic acid amide
polyol
tertiary amine
polyamine
carboxylic acid
ether
enolate
amine
organonitrogen compound
logP
2.25
ALOGPS
logS
-5.2
ALOGPS
Water Solubility
6.39e-03 g/l
ALOGPS
logP
2.68
ChemAxon
IUPAC Name
(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
ChemAxon
Traditional IUPAC Name
(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
ChemAxon
Molecular Weight
914.0956
ChemAxon
Monoisotopic Weight
913.516070771
ChemAxon
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC\C(=N/C(=O)[C@H]1C)C(O)=O)C(O)=O
ChemAxon
Molecular Formula
C46H71N7O12
ChemAxon
InChI
InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1
ChemAxon
InChIKey
InChIKey=QFLFLIKKNNTVJN-ZJYBNNGWSA-N
ChemAxon
Polar Surface Area (PSA)
279.07
ChemAxon
Refractivity
237.49
ChemAxon
Polarizability
98.18
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
13
ChemAxon
H Bond Donor Count
7
ChemAxon
pKa (strongest acidic)
2.9
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46937013
PubChem Substance
46505619
PDB
DLQ
BE0001447
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit
Human
unknown
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit
Signal transduction mechanisms
Protein phosphatase 1 (PP1) is essential for cell division, and participates in the regulation of glycogen metabolism, muscle contractility and protein synthesis. Involved in regulation of ionic conductances and long-term synaptic plasticity. May play an important role in dephosphorylating substrates such as the postsynaptic density-associated Ca(2+)/calmodulin dependent protein kinase II
PPP1CC
12q24.1-q24.2
Cytoplasm. Note=Colocalizes with SPZ1 in the nucleus
None
6.5
36984.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9283
GenAtlas
PPP1CC
GeneCards
PPP1CC
GenBank Gene Database
X74008
GenBank Protein Database
402778
UniProtKB
P36873
UniProt Accession
PP1G_HUMAN
EC 3.1.3.16
PP-1G
Protein phosphatase 1C catalytic subunit
>Serine/threonine-protein phosphatase PP1-gamma catalytic subunit
MADLDKLNIDSIIQRLLEVRGSKPGKNVQLQENEIRGLCLKSREIFLSQPILLELEAPLK
ICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFL
LRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDL
QSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVLGWGENDRGVSFTFGAEVVAKFLHKHD
LDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPAE
KKKPNATRPVTPPRGMITKQAKK
>972 bp
ATGGCGGATTTAGATAAACTCAACATCGACAGCATTATCCAACGGCTGCTGGAAGTGAGA
GGGTCCAAGCCTGGTAAGAATGTCCAGCTTCAGGAGAATGAAATCAGAGGACTGTGCTTA
AAGTCTCGTGAAATCTTTCTCAGTCAGCCTATCCTACTAGAACTTGAAGCACCACTCAAA
ATATGTGGTGACATCCATGGACAATACTATGATTTGCTGCGACTTTTTGAGTACGGTGGT
TTCCCACCAGAAAGCAACTACCTGTTTCTTGGGGACTATGTGGACAGGGGAAAGCAGTCA
TTGGAGACGATCTGCCTCTTACTGGCCTACAAAATAAAATATCCTGAGAATTTTTTTCTT
CTCAGAGGGAACCATGAATGTGCCAGCATCAACAGAATTTATGGATTTTATGATGAATGT
AAAAGAAGATACAACATTAAACTATGGAAAACTTTCACAGACTGTTTTAACTGTTTACCG
ATAGCAGCCATCGTGGATGAGAAGATATTCTGCTGTCATGGAGGTTTATCACCAGATCTT
CAATCTATGGAGCAGATTCGGCGAATTATGCGACCAACTGATGTACCAGATCAAGGTCTT
CTTTGTGATCTTTTGTGGTCTGACCCCGATAAAGATGTCTTAGGCTGGGGTGAAAATGAC
AGAGGAGTGTCCTTCACATTTGGTGCAGAAGTGGTTGCAAAATTTCTCCATAAGCATGAT
TTGGATCTTATATGTAGAGCCCATCAGGTGGTTGAAGATGGATATGAATTTTTTGCAAAG
AGGCAGTTGGTCACTCTGTTTTCTGCGCCCAATTATTGCGGAGAGTTTGACAATGCAGGT
GCCATGATGAGTGTGGATGAAACACTAATGTGTTCTTTTCAGATTTTAAAGCCTGCAGAG
AAAAAGAAGCCAAATGCCACGAGACCTGTAACGCCTCCAAGGGGTATGATCACAAAGCAA
GCAAAGAAATAG
PF00149
Metallophos
function
catalytic activity
function
hydrolase activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object