EMY

S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate

Created:	2021-12-09
Last modified:	2022-06-22

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1 entries where EMY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	18

2D diagram of EMY

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Chemical Component Summary
Name	S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
Systematic Name (OpenEye OEToolkits)	~{S}-[2-chloranyl-6-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl] 2-phenylethanethioate
Formula	C₁₉ H₁₆ Cl N₃ O₂ S
Molecular Weight	385.867
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)n1
SMILES	CACTVS	3.385	Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)nc(Cl)n2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C19H16ClN3O2S/c20-19-22-16(21-12-14-6-8-15(24)9-7-14)11-17(23-19)26-18(25)10-13-4-2-1-3-5-13/h1-9,11,24H,10,12H2,(H,21,22,23)
InChIKey	InChI	1.03	FGFZLZHWBMYAOE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	163410273

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.