A1D9F

~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide

Created:	2024-06-20
Last modified:	2025-05-07

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1 entries where A1D9F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	12

2D diagram of A1D9F

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Chemical Component Summary
Name	~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide
Formula	C₂₃ H₂₈ F N O₃ S₂
Molecular Weight	449.602
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC
Canonical SMILES	CACTVS	3.385	CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC
InChI	InChI	1.06	InChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3
InChIKey	InChI	1.06	PAFGSEZHUCSUMW-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.