A1ASQ

N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea

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

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1 entries where A1ASQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of A1ASQ

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Chemical Component Summary
Name	N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
Formula	C₁₉ H₁₆ Cl F₃ N₄ O
Molecular Weight	408.805
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClCCc1ccccc1NC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3CCCl)c1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCCl)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc3ccccc3CCCl)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CCCl)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28)
InChIKey	InChI	1.06	GSLBVRNWVUGBKJ-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.