3CR

(2E)-2-(hydroxyimino)-3-phenylpropanoic acid

Created:	2014-07-30
Last modified:	2015-02-11

Find Related PDB Entry
1 entries where 3CR 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	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of 3CR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2E)-2-(hydroxyimino)-3-phenylpropanoic acid
Systematic Name (OpenEye OEToolkits)	(2E)-2-hydroxyimino-3-phenyl-propanoic acid
Formula	C₉ H₉ N O₃
Molecular Weight	179.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)\C(=N\O)Cc1ccccc1
SMILES	CACTVS	3.385	ON=C(Cc1ccccc1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(=NO)C(=O)O
Canonical SMILES	CACTVS	3.385	O/N=C(Cc1ccccc1)/C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C/C(=N\O)/C(=O)O
InChI	InChI	1.03	InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-8+
InChIKey	InChI	1.03	PNTMGOUAICFJQK-CSKARUKUSA-N

Related Resource References

Resource Name	Reference
PubChem	6399465

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.