YGI

{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid

Created:	2023-06-14
Last modified:	2023-07-12

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1 entries where YGI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	14

2D diagram of YGI

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Chemical Component Summary
Name	{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanoic acid
Formula	C₁₁ H₁₀ N₄ O₂ S₂
Molecular Weight	294.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
SMILES	CACTVS	3.385	Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C
Canonical SMILES	CACTVS	3.385	Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C
InChI	InChI	1.06	InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)
InChIKey	InChI	1.06	LKRSMSJNYWHAHQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1468371

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.