A1ASS

N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide

Created:	2024-05-20
Last modified:	2025-04-16

Find Related PDB Entry
1 entries where A1ASS 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	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	11

2D diagram of A1ASS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
Formula	C₁₅ H₁₄ F₃ N₃ O
Molecular Weight	309.286
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(NC(=O)C2CCC2)c(cc1)n1ccnc1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC2)n3ccnc3
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC2)n3ccnc3
InChI	InChI	1.06	InChI=1S/C15H14F3N3O/c16-15(17,18)11-4-5-13(21-7-6-19-9-21)12(8-11)20-14(22)10-2-1-3-10/h4-10H,1-3H2,(H,20,22)
InChIKey	InChI	1.06	BYMJBQWJAXDGIX-UHFFFAOYSA-N

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.