Chemical Components in the PDB

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A1D5U : Summary

Code

A1D5U

One-letter code

X

Molecule name

methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-2-yl]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-2-yl]ethanoate

Formula

C14 H19 N O2

Formal charge

0

Molecular weight

233.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH]([CH]1CCCCN1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C(c1ccccc1)C2CCCCN2
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]([C@H]1CCCCN1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)[C@H](c1ccccc1)[C@H]2CCCCN2

IUPAC InChI

InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1

IUPAC InChI key

DUGOZIWVEXMGBE-CHWSQXEVSA-N
A1D5U

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-31

Last modified at

2024-08-09

Status

Released

Obsoleted

Not Assigned