56D

(3R)-2-oxo-3-phenylbutanoic acid

Created:	2013-05-15
Last modified:	2014-05-07

Find Related PDB Entry
4 entries where 56D is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	1
Bond Count	23
Aromatic Bond Count	6

2D diagram of 56D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R)-2-oxo-3-phenylbutanoic acid
Systematic Name (OpenEye OEToolkits)	(3R)-2-oxidanylidene-3-phenyl-butanoic acid
Formula	C₁₀ H₁₀ O₃
Molecular Weight	178.185
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(=O)C(c1ccccc1)C
SMILES	CACTVS	3.370	C[CH](c1ccccc1)C(=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccccc1)C(=O)C(=O)O
Canonical SMILES	CACTVS	3.370	C[C@H](c1ccccc1)C(=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](c1ccccc1)C(=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m1/s1
InChIKey	InChI	1.03	AXLLOSUYAVXOIN-SSDOTTSWSA-N

Related Resource References

Resource Name	Reference
PubChem	73659125

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.