S88

N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

Created:	2014-01-31
Last modified:	2014-09-05

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2 entries where S88 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	17

2D diagram of S88

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Chemical Component Summary
Name	N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Formula	C₂₅ H₂₇ F N₂ O
Molecular Weight	390.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
SMILES	CACTVS	3.385	C[CH](N1CC[CH](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
SMILES	OpenEye OEToolkits	1.9.2	CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
Canonical SMILES	CACTVS	3.385	C[C@@H](N1CC[C@H](CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)F
InChI	InChI	1.03	InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKey	InChI	1.03	XJTWGMHOQKGBDO-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	73659186
ChEMBL	CHEMBL3233815

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.