S0U

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide

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

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1 entries where S0U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	17

2D diagram of S0U

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Chemical Component Summary
Name	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-propanamide
Formula	C₂₁ H₂₂ N₄ O S
Molecular Weight	378.491
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(Nc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Nc3ccccc3
Canonical SMILES	CACTVS	3.385	CC(C)(Nc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Nc3ccccc3)\N
InChI	InChI	1.06	InChI=1S/C21H22N4OS/c1-21(2,25-16-8-4-3-5-9-16)20(26)24-17-10-6-7-14(11-17)15-12-18(19(22)23)27-13-15/h3-13,25H,1-2H3,(H3,22,23)(H,24,26)
InChIKey	InChI	1.06	ZFUZBVHGBLQGKL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168433017

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.