87D

N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide

Created:	2017-01-10
Last modified:	2017-05-10

Find Related PDB Entry
1 entries where 87D 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	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of 87D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-(4-methoxy-1-methyl-6-oxidanylidene-pyridin-3-yl)-4-phenoxy-phenyl]methanesulfonamide
Formula	C₂₀ H₂₀ N₂ O₅ S
Molecular Weight	400.448
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=3C(N(C)C=C(c1c(ccc(c1)NS(C)(=O)=O)Oc2ccccc2)C=3OC)=O
SMILES	CACTVS	3.385	COC1=CC(=O)N(C)C=C1c2cc(N[S](C)(=O)=O)ccc2Oc3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CN1C=C(C(=CC1=O)OC)c2cc(ccc2Oc3ccccc3)NS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	COC1=CC(=O)N(C)C=C1c2cc(N[S](C)(=O)=O)ccc2Oc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1C=C(C(=CC1=O)OC)c2cc(ccc2Oc3ccccc3)NS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C20H20N2O5S/c1-22-13-17(19(26-2)12-20(22)23)16-11-14(21-28(3,24)25)9-10-18(16)27-15-7-5-4-6-8-15/h4-13,21H,1-3H3
InChIKey	InChI	1.03	RHNWTJMCFPHSQX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4091093
PubChem	72549905
ChEMBL	CHEMBL4091093

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.