3E2

(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid

Created:	2014-08-08
Last modified:	2015-04-01

Find Related PDB Entry
1 entries where 3E2 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	26
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

2D diagram of 3E2

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanoic acid
Formula	C₁₁ H₈ N₄ O₂ S
Molecular Weight	260.272
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CN2c1c(cccc1)C3=NNC(=S)N=C23
SMILES	CACTVS	3.385	OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O
InChI	InChI	1.03	InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKey	InChI	1.03	LCMDWJXBUZDEKA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1405739
PubChem	685919
ChEMBL	CHEMBL1405739

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.