42F

methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Created:	2015-01-20
Last modified:	2015-05-06

Find Related PDB Entry
2 entries where 42F is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	6

2D diagram of 42F

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Systematic Name (OpenEye OEToolkits)	methyl (1S,3S,4S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Formula	C₁₆ H₂₀ I N O₂
Molecular Weight	385.24
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
SMILES	CACTVS	3.385	COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(I)cc3)N2C
SMILES	OpenEye OEToolkits	1.9.2	CN1C2CCC1C(C(C2)c3ccc(cc3)I)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)I)C(=O)OC
InChI	InChI	1.03	InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey	InChI	1.03	SIIICDNNMDMWCI-YJNKXOJESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL215376
PubChem	108220
ChEMBL	CHEMBL215376

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.