A1ABQ

(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine

Created:	2024-01-04
Last modified:	2024-01-24

Find Related PDB Entry
1 entries where A1ABQ 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	25
Chiral Atom Count	1
Bond Count	26
Aromatic Bond Count	6

2D diagram of A1ABQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
Systematic Name (OpenEye OEToolkits)	(5~{S})-~{N}-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
Formula	C₁₀ H₁₁ F N₂ S
Molecular Weight	210.271
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1CN=C(Nc2ccc(F)cc2)S1
SMILES	CACTVS	3.385	C[CH]1CN=C(Nc2ccc(F)cc2)S1
SMILES	OpenEye OEToolkits	2.0.7	CC1CN=C(S1)Nc2ccc(cc2)F
Canonical SMILES	CACTVS	3.385	C[C@H]1CN=C(Nc2ccc(F)cc2)S1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1CN=C(S1)Nc2ccc(cc2)F
InChI	InChI	1.06	InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKey	InChI	1.06	QAZPKSKUOOWBMI-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	726659

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.