A1JCC

~{N}-[3-fluoranyl-5-[4-(4-methoxypiperidin-1-yl)carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Created:	2025-05-07
Last modified:	2026-05-06

Find Related PDB Entry
1 entries where A1JCC is found as a standalone ligand

Find related ligands: Help
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	69
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	11

2D diagram of A1JCC

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-[3-fluoranyl-5-[4-(4-methoxypiperidin-1-yl)carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-fluoranyl-5-[4-(4-methoxypiperidin-1-yl)carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide
Formula	C₂₆ H₃₅ F N₄ O₃
Molecular Weight	470.58
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)(C)C)C(=O)N4CCC(CC4)OC
Canonical SMILES	CACTVS	3.385	COC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(\Nc1cc(cc(c1)F)c2cc(c(o2)C)C(=O)N3CCC(CC3)OC)/N4CCC(CC4)(C)C
InChI	InChI	1.06	InChI=1S/C26H35FN4O3/c1-17-22(24(32)30-9-5-21(33-4)6-10-30)16-23(34-17)18-13-19(27)15-20(14-18)29-25(28)31-11-7-26(2,3)8-12-31/h13-16,21H,5-12H2,1-4H3,(H2,28,29)
InChIKey	InChI	1.06	PYNQAYNMHITVOO-UHFFFAOYSA-N

RCSB PDB is hosted by

RCSB PDB is a member of

RCSB Partners
Nucleic Acid Knowledgebase

CoreTrustSeal

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. RCSB PDB uses resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility.