5WW

5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one

Created:	2014-08-07
Last modified:	2015-07-29

Find Related PDB Entry
1 entries where 5WW 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	12

2D diagram of 5WW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	5-azanyl-3-(4-methoxyphenyl)-2H-isoquinolin-1-one
Formula	C₁₆ H₁₄ N₂ O₂
Molecular Weight	266.295
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c3cccc(c3C=C(c1ccc(OC)cc1)N2)N
SMILES	CACTVS	3.385	COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)C2=Cc3c(N)cccc3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)C2=Cc3c(cccc3N)C(=O)N2
InChI	InChI	1.03	InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
InChIKey	InChI	1.03	MMTKUKSRLAPBPM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2414045
PubChem	71769170
ChEMBL	CHEMBL2414045

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.