A1IUX

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

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

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1 entries where A1IUX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	11

2D diagram of A1IUX

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Chemical Component Summary
Name	3-methyl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
Systematic Name (OpenEye OEToolkits)	3-methyl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
Formula	C₁₇ H₁₆ F₃ N O
Molecular Weight	307.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(c([nH]1)c3ccccc3C(F)(F)F)CCCCC2=O
Canonical SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(c([nH]1)c3ccccc3C(F)(F)F)CCCCC2=O
InChI	InChI	1.06	InChI=1S/C17H16F3NO/c1-10-15-12(7-3-5-9-14(15)22)16(21-10)11-6-2-4-8-13(11)17(18,19)20/h2,4,6,8,21H,3,5,7,9H2,1H3
InChIKey	InChI	1.06	RTQUECLFUBABIL-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.