S2E

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide

Created:	2022-12-09
Last modified:	2023-08-02

Find Related PDB Entry
1 entries where S2E 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	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	17

2D diagram of S2E

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide
Formula	C₂₃ H₂₂ Cl N₃ O₃ S
Molecular Weight	455.957
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)NC(=O)C2(CCOCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccc(cc4)Cl)\N
InChI	InChI	1.06	InChI=1S/C23H22ClN3O3S/c24-17-4-6-19(7-5-17)30-23(8-10-29-11-9-23)22(28)27-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14H,8-11H2,(H3,25,26)(H,27,28)
InChIKey	InChI	1.06	MJMUMNHXDJSYIF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168433021

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.