O86

2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid

Created:	2022-08-30
Last modified:	2023-07-12

Find Related PDB Entry
1 entries where O86 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	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	18

2D diagram of O86

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
Formula	C₂₀ H₁₈ Cl N₃ O₃ S
Molecular Weight	415.893
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3)SCC(=O)O)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3)SCC(=O)O)Cl
InChI	InChI	1.06	InChI=1S/C20H18ClN3O3S/c21-17-12-18(24-20(23-17)28-13-19(25)26)22-15-7-4-8-16(11-15)27-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,25,26)(H,22,23,24)
InChIKey	InChI	1.06	SWNYGRWXDONBNB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168376973

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.