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S3J : Summary

Code

S3J

One-letter code

X

Molecule name

2-(4-phenylpiperidin-1-yl)ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-phenylpiperidin-1-yl)ethanoic acid

Formula

C13 H17 N O2

Formal charge

0

Molecular weight

219.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CN1CCC(CC1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2CCN(CC2)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CN1CCC(CC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2CCN(CC2)CC(=O)O

IUPAC InChI

InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)

IUPAC InChI key

OAMRZYKCPQKDBJ-UHFFFAOYSA-N
S3J

wwPDB Information

Atom count

33 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-04

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned