TSW

2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide

Created:	2021-01-13
Last modified:	2022-08-31

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1 entries where TSW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	17

2D diagram of TSW

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Chemical Component Summary
Name	2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
Systematic Name (OpenEye OEToolkits)	2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
Formula	C₁₉ H₁₆ N₆ O₂ S₂
Molecular Weight	424.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nccs4
Canonical SMILES	CACTVS	3.385	O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nccs4
InChI	InChI	1.03	InChI=1S/C19H16N6O2S2/c26-14(23-18-22-9-11-28-18)12-29-19-24-16-15(20-7-8-21-16)17(27)25(19)10-6-13-4-2-1-3-5-13/h1-5,7-9,11H,6,10,12H2,(H,22,23,26)
InChIKey	InChI	1.03	ANHMCIKPOJARRV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146269107

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.