5V9

~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine

Created:	2015-12-07
Last modified:	2024-09-11

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2 entries where 5V9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	11

2D diagram of 5V9

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Chemical Component Summary
Name	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
Systematic Name (OpenEye OEToolkits)	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
Formula	C₁₇ H₂₁ N S
Molecular Weight	271.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C1CCC(CC1)NCc2ccc(cc2)c3cscc3
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CNC2CCCCC2)c3ccsc3
Canonical SMILES	CACTVS	3.385	C1CCC(CC1)NCc2ccc(cc2)c3cscc3
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CNC2CCCCC2)c3ccsc3
InChI	InChI	1.03	InChI=1S/C17H21NS/c1-2-4-17(5-3-1)18-12-14-6-8-15(9-7-14)16-10-11-19-13-16/h6-11,13,17-18H,1-5,12H2
InChIKey	InChI	1.03	DWSHMNMYXHMEJV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137943616

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.