8NG

N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide

Created:	2017-02-22
Last modified:	2017-06-21

Find Related PDB Entry
1 entries where 8NG 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	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

2D diagram of 8NG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
Formula	C₂₂ H₁₉ F₂ N₃ O₄ S
Molecular Weight	459.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)C4=CN(C)C(c3c4ccn3)=O
SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34
SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)Oc4ccc(cc4F)F
Canonical SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)Oc4ccc(cc4F)F
InChI	InChI	1.03	InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
InChIKey	InChI	1.03	RDONXGFGWSSFMY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3987016
PubChem	71600087
ChEMBL	CHEMBL3987016

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.