Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08314"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure.
Acetophenones
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Acetophenones
Benzoyl Derivatives
2,5-disubstituted Oxazoles
Bromobenzenes
Primary Aromatic Amines
Aryl Bromides
Ketones
Polyamines
Enolates
Organobromides
benzoyl
2,5-disubstituted 1,3-oxazole
bromobenzene
primary aromatic amine
aryl halide
aryl bromide
azole
oxazole
ketone
enolate
polyamine
carbonyl group
organohalogen
primary amine
organobromide
organonitrogen compound
amine
logP
2.05
ALOGPS
logS
-3
ALOGPS
Water Solubility
3.03e-01 g/l
ALOGPS
logP
1.92
ChemAxon
IUPAC Name
5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine
ChemAxon
Traditional IUPAC Name
5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine
ChemAxon
Molecular Weight
267.079
ChemAxon
Monoisotopic Weight
265.969090125
ChemAxon
SMILES
NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1
ChemAxon
Molecular Formula
C10H7BrN2O2
ChemAxon
InChI
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
ChemAxon
InChIKey
InChIKey=YDCMMVTWXORJGO-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
69.12
ChemAxon
Refractivity
59.02
ChemAxon
Polarizability
22.1
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
13.58
ChemAxon
pKa (strongest basic)
1.32
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
25271554
PubChem Substance
99444785
PDB
OA1
BE0004154
Biotin carboxylase
Escherichia coli (strain K12)
# 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
Biotin carboxylase
Lipid transport and metabolism
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA
accC
None
7.12
49320.3
Escherichia coli (strain K12)
GeneCards
accC
GenBank Gene Database
M79446
GenBank Protein Database
145896
UniProtKB
P24182
UniProt Accession
ACCC_ECOLI
ACC
Acetyl-CoA carboxylase subunit A
>Biotin carboxylase
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSY
LNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAI
AAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQ
SISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVV
EEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT
EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAP
GGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDL
QIRIMNDENFQHGGTNIHYLEKKLGLQEK
>1350 bp
ATGCTGGATAAAATTGTTATTGCCAACCGCGGCGAGATTGCATTGCGTATTCTTCGTGCC
TGTAAAGAACTGGGCATCAAGACTGTCGCTGTGCACTCCAGCGCGGATCGCGATCTAAAA
CACGTATTACTGGCAGATGAAACGGTCTGTATTGGCCCTGCTCCGTCAGTAAAAAGTTAT
CTGAACATCCCGGCAATCATCAGCGCCGCTGAAATCACCGGCGCAGTAGCAATCCATCCG
GGTTACGGCTTCCTCTCCGAGAACGCCAACTTTGCCGAGCAGGTTGAACGCTCCGGCTTT
ATCTTCATTGGCCCGAAAGCAGAAACCATTCGCCTGATGGGCGACAAAGTATCCGCAATC
GCGGCGATGAAAAAAGCGGGCGTCCCTTGCGTACCGGGTTCTGACGGCCCGCTGGGCGAC
GATATGGATAAAAACCGTGCCATTGCTAAACGCATTGGTTATCCGGTGATTATCAAAGCC
TCCGGCGGCGGCGGCGGTCGCGGTATGCGCGTAGTGCGCGGCGACGCTGAACTGGCACAA
TCCATCTCCATGACCCGTGCGGAAGCGAAAGCTGCTTTCAGCAACGATATGGTTTACATG
GAGAAATACCTGGAAAATCCTCGCCACGTCGAGATTCAGGTACTGGCTGACGGTCAGGGC
AACGCTATCTATCTGGCGGAACGTGACTGCTCCATGCAACGCCGCCACCAGAAAGTGGTC
GAAGAAGCGCCAGCACCGGGCATTACCCCGGAACTGCGTCGCTACATCGGCGAACGTTGC
GCTAAAGCGTGTGTTGATATCGGCTATCGCGGTGCAGGTACTTTCGAGTTCCTGTTCGAA
AACGGCGAGTTCTATTTCATCGAAATGAACACCCGTATTCAGGTAGAACACCCGGTTACA
GAAATGATCACCGGCGTTGACCTGATCAAAGAACAGATGCGTATCGCTGCCGGTCAACCG
CTGTCGATCAAGCAAGAAGAAGTTCACGTTCGCGGCCATGCGGTGGAATGTCGTATCAAC
GCCGAAGATCCGAACACCTTCCTGCCAAGTCCGGGCAAAATCACCCGTTTCCACGCACCT
GGCGGTTTTGGCGTACGTTGGGAGTCTCATATCTACGCGGGCTACACCGTACCGCCGTAC
TATGACTCAATGATCGGTAAGCTGATTTGCTACGGTGAAAACCGTGACGTGGCGATTGCC
CGCATGAAGAATGCGCTGCAGGAGCTGATCATCGACGGTATCAAAACCAACGTTGATCTG
CAGATCCGCATCATGAATGACGAGAACTTCCAGCATGGTGGCACTAACATCCACTATCTG
GAGAAAAAACTCGGTCTTCAGGAAAAATAA
PF02785
Biotin_carb_C
PF00289
CPSase_L_chain
PF02786
CPSase_L_D2
function
ATP binding
function
ligase activity
function
biotin binding
function
binding
function
catalytic activity
function
nucleotide binding
function
purine nucleotide binding
function
adenyl nucleotide binding
function
vitamin binding
process
physiological process
process
metabolism
"
|
| rdfs:label |
"(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object