LWS

7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one

Created:	2015-03-09
Last modified:	2015-05-13

Find Related PDB Entry
1 entries where LWS 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	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	11

2D diagram of LWS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one
Systematic Name (OpenEye OEToolkits)	7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one
Formula	C₁₅ H₁₅ F N₂ O
Molecular Weight	258.291
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
SMILES	OpenEye OEToolkits	1.7.6	CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C
Canonical SMILES	CACTVS	3.385	Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C
InChI	InChI	1.03	InChI=1S/C15H15FN2O/c1-15(2)10-7-9(12-5-4-6-18(12)3)8-11(16)13(10)17-14(15)19/h4-8H,1-3H3,(H,17,19)
InChIKey	InChI	1.03	HNCQSUFMNDUIEX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91754989

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.