Chemical Components in the PDB

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42L : Summary

Code

42L

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits 1.9.2 methyl (1S,3S,4S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

Formula

C16 H20 F N O2

Formal charge

0

Molecular weight

277.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
SMILES CACTVS 3.385 COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(F)cc3)N2C
SMILES OpenEye OEToolkits 1.9.2 CN1C2CCC1C(C(C2)c3ccc(cc3)F)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(F)cc3)N2C
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)F)C(=O)OC

IUPAC InChI

InChI=1S/C16H20FNO2/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

IUPAC InChI key

QUSLQENMLDRCTO-YJNKXOJESA-N
42L

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-22

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned