Chemical Components in the PDB

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UE0 : Summary

Code

UE0

One-letter code

X

Molecule name

(3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid

Formula

C15 H19 N O3

Formal charge

0

Molecular weight

261.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N1CCC[C](C1)(C(O)=O)c2ccc(C)cc2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)C2(CCCN(C2)C(=O)C)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)N1CCC[C@](C1)(C(O)=O)c2ccc(C)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)[C@]2(CCCN(C2)C(=O)C)C(=O)O

IUPAC InChI

InChI=1S/C15H19NO3/c1-11-4-6-13(7-5-11)15(14(18)19)8-3-9-16(10-15)12(2)17/h4-7H,3,8-10H2,1-2H3,(H,18,19)/t15-/m1/s1

IUPAC InChI key

FZGIXDHLUQHJKF-OAHLLOKOSA-N
UE0

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-01

Last modified at

2024-02-16

Status

Released

Obsoleted

Not Assigned