Ligand
Ligand Name:   acetylacetone
Ligand Type:   non-polymer
Ligand ID:   COVPDB1208 PubChem:   31261
Synonym(s):  
  •   2,4-pentanedione
  • pentane-2,4-dione
  • 123-54-6
  • acetoacetone
  • 2,4-pentadione
  • diacetylmethane
  • acac
  • 2,4-dioxopentane
  • pentanedione
  • acetyl acetone
  • pentan-2,4-dione
  • pentanedione-2,4
  • acetyl 2-propanone
  • acetone, acetyl-
  • hacac
  • 2-propanone, acetyl-
  • 2,4-pentandione
  • acetylaceton
  • acetyl-acetone
  • nsc 5575
  • unii-46r950bp4j
  • ch3coch2coch3
  • mfcd00008787
  • benzil-related compound, 44
  • ch3-co-ch2-co-ch3
  • chebi:14750
  • acetylacetone (2,4-pentanedione)
  • 46r950bp4j
  • 2,4-pentanedione, 99+%
  • ccris 3466
  • hsdb 2064
  • einecs 204-634-0
  • un2310
  • brn 0741937
  • ai3-02266
  • pentane-2
  • pentan-2
  • 2,4 pentanedione
  • 2.4-pentanedione
  • pentane2,4-dione
  • 2,4-diketopentane
  • acetyl-2-propanone
  • 2, 4-pentanedione
  • 2,4-pentane dione
  • 2,4-pentane-dione
  • 14024-62-5
  • dsstox_cid_1979
  • acmc-209ap5
  • 1-methylbutane-1,3-dione
  • ec 204-634-0
  • schembl1608
  • dsstox_rid_76439
  • nciopen2_000702
  • dsstox_gsid_21979
  • 4-01-00-03662 (beilstein handbook reference)
  • 81235-32-7
  • pentane-2,4-dione [un2310] [flammable liquid]
  • chembl191625
  • wln: 1v1v1
  • dtxsid4021979
  • acetylacetone;pentane-2,4-dione
  • bdbm22766
  • nsc5575
  • acetylacetone, analytical standard
  • bcp31333
  • nsc-5575
  • str00020
  • zinc4720638
  • tox21_200414
  • anw-18135
  • lmfa12000075
  • sbb009914
  • 2,4-pentadione, acac, acetylacetone
  • akos000118994
  • un 2310
  • acetylacetone, reagentplus(r), >=99%
  • ncgc00248599-01
  • ncgc00257968-01
  • bp-30252
  • cas-123-54-6
  • st059915
  • acetylacetone, jis special grade, >=99%
  • db-020012
  • ds-002710
  • ft-0610237
  • ft-0622988
  • p0052
  • v2206
  • c15499
  • 25782-ep2269990a1
  • 25782-ep2270895a2
  • 25782-ep2278637a1
  • 25782-ep2295438a1
  • 25782-ep2305629a1
  • 25782-ep2308867a2
  • 25782-ep2308870a2
  • 25782-ep2309584a1
  • 25782-ep2315303a1
  • 96262-ep2270895a2
  • 96262-ep2275102a1
  • 96262-ep2278637a1
  • 96262-ep2305629a1
  • q413447
  • j-507260
  • pentane-2,4-dione [un2310] [flammable liquid]
  • f1908-0168
  • acetylacetone, produced by wacker chemie ag, burghausen, germany, >=99.5% (gc)
show 106 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL191625
Canonical SMILES:   CC(=O)CC(=O)C
Standard InChI:   InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
Molecular Formula:   C5H8O2 Mol. Weight:   100.05243 logP:   0.5545
HBD:   0 HBA:   2
#Rotatable Bonds:   2 TPSA:   34.14

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Probable acetoacetate decarboxylase Q7NSA6 (ADC_CHRVO) Chromobacterium violaceum (strain ATCC 12472 / DSM 30191 / JCM 1249 / NBRC 12614 / NCIMB 9131 / NCTC 9757) 3BH3 PNH Ki : 700 nM PDBBind SHOW
Fructose-6-phosphate aldolase 1 P78055 (FSAA_ECOLI) Escherichia coli (strain K12) 4S1F P2D
-
-
SHOW