KI3

3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol

Created:	2016-01-27
Last modified:	2016-02-24

Find Related PDB Entry
1 entries where KI3 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	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	16

2D diagram of KI3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
Systematic Name (OpenEye OEToolkits)	(3-azanyl-4-methyl-6-oxidanyl-thieno[2,3-b]pyridin-2-yl)-phenyl-methanone
Formula	C₁₅ H₁₂ N₂ O₂ S
Molecular Weight	284.333
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N
SMILES	CACTVS	3.385	Cc1cc(O)nc2sc(c(N)c12)C(=O)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)N)O
Canonical SMILES	CACTVS	3.385	Cc1cc(O)nc2sc(c(N)c12)C(=O)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)N)O
InChI	InChI	1.03	InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18)
InChIKey	InChI	1.03	PNCPOBGZUHFDDF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	920342

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.