A1JJQ

~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]prop-2-enamide

Created:	2025-07-08
Last modified:	2025-10-22

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1 entries where A1JJQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	16

2D diagram of A1JJQ

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Chemical Component Summary
Name	~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]prop-2-enamide
Formula	C₁₈ H₁₆ F N₃ O
Molecular Weight	309.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cccc2c(NC(=O)C=C)nn(Cc3ccc(F)cc3)c12
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F
Canonical SMILES	CACTVS	3.385	Cc1cccc2c(NC(=O)C=C)nn(Cc3ccc(F)cc3)c12
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F
InChI	InChI	1.06	InChI=1S/C18H16FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,1,11H2,2H3,(H,20,21,23)
InChIKey	InChI	1.06	GYEFUDDVJWTYEA-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.