A1IUY

~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide

Created:	2024-11-21
Last modified:	2025-04-02

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1 entries where A1IUY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	11

2D diagram of A1IUY

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Chemical Component Summary
Name	~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Formula	C₁₈ H₂₂ N₂ O₃ S
Molecular Weight	346.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1NS(=O)(=O)C)c2c3c(c([nH]2)C)C(=O)CCCC3
Canonical SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1NS(=O)(=O)C)c2c3c(c([nH]2)C)C(=O)CCCC3
InChI	InChI	1.06	InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
InChIKey	InChI	1.06	VUJHBAXRQCRYLD-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.