0GW

5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

Created:	2021-06-08
Last modified:	2021-09-08

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1 entries where 0GW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	11

2D diagram of 0GW

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Chemical Component Summary
Name	5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Systematic Name (OpenEye OEToolkits)	3-(1-ethoxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
Formula	C₁₃ H₁₂ N₄ O₂
Molecular Weight	256.26
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1
SMILES	CACTVS	3.385	CCOc1nc(cc2ccccc12)C3=NNC(=O)N3
SMILES	OpenEye OEToolkits	2.0.7	CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3
Canonical SMILES	CACTVS	3.385	CCOc1nc(cc2ccccc12)C3=NNC(=O)N3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3
InChI	InChI	1.03	InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)
InChIKey	InChI	1.03	RHTTUBBYQVKYBV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	156596333

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.