A1BL6

(2-anilino-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid

Created:	2024-12-17
Last modified:	2026-01-14

Find Related PDB Entry
1 entries where A1BL6 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	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of A1BL6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2-anilino-5-{[4-(trifluoromethyl)phenyl]carbamoyl}-1,3-thiazol-4-yl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-phenylazanyl-5-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-4-yl]ethanoic acid
Formula	C₁₉ H₁₄ F₃ N₃ O₃ S
Molecular Weight	421.393
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1)NC(=O)c1sc(Nc2ccccc2)nc1CC(=O)O
SMILES	CACTVS	3.385	OC(=O)Cc1nc(Nc2ccccc2)sc1C(=O)Nc3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2nc(c(s2)C(=O)Nc3ccc(cc3)C(F)(F)F)CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)Cc1nc(Nc2ccccc2)sc1C(=O)Nc3ccc(cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2nc(c(s2)C(=O)Nc3ccc(cc3)C(F)(F)F)CC(=O)O
InChI	InChI	1.06	InChI=1S/C19H14F3N3O3S/c20-19(21,22)11-6-8-13(9-7-11)23-17(28)16-14(10-15(26)27)25-18(29-16)24-12-4-2-1-3-5-12/h1-9H,10H2,(H,23,28)(H,24,25)(H,26,27)
InChIKey	InChI	1.06	JBIGLZIDGUEFSO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	177838984

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.