Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JLD : Summary

Code

JLD

One-letter code

X

Molecule name

[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
OpenEye OEToolkits 2.0.6 [(3~{S},4~{R})-4-(4-fluorophenyl)-1-methyl-piperidin-3-yl]methanol

Formula

C13 H18 F N O

Formal charge

0

Molecular weight

223.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C1CCN(C)CC1CO)ccc(cc2)F
SMILES CACTVS 3.385 CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 CN1CCC(C(C1)CO)c2ccc(cc2)F
Canonical SMILES CACTVS 3.385 CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F

IUPAC InChI

InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1

IUPAC InChI key

CXRHUYYZISIIMT-AAEUAGOBSA-N
JLD

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned