A1H6F

~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine

Created:	2024-03-20
Last modified:	2024-05-01

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1 entries where A1H6F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	23

2D diagram of A1H6F

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Chemical Component Summary
Name	~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
Systematic Name (OpenEye OEToolkits)	~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
Formula	C₃₀ H₃₂ Cl N₃ O₂ S
Molecular Weight	534.112
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
Canonical SMILES	CACTVS	3.385	Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
InChI	InChI	1.06	InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3
InChIKey	InChI	1.06	LNWTVKFMHFSNBQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171365679

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.