PW5

4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid

Created:	2020-04-29
Last modified:	2020-12-30

Find Related PDB Entry
1 entries where PW5 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	30
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	6

2D diagram of PW5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
Systematic Name (OpenEye OEToolkits)	4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
Formula	C₁₁ H₁₃ Br N₂ O₃
Molecular Weight	301.137
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
Canonical SMILES	CACTVS	3.385	Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C11H13BrN2O3/c1-6-5-8(13-7(2)11(6)12)14-9(15)3-4-10(16)17/h5H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKey	InChI	1.03	AYWBCWUDJKSIMU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155289298

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.