Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IBP : Summary

Code

IBP

One-letter code

X

Molecule name

IBUPROFEN

Synonyms

2-(4-ISOBUTYLPHENYL)PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid

Formula

C13 H18 O2

Formal charge

0

Molecular weight

206.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1ccc(cc1)CC(C)C)C
SMILES CACTVS 3.341 CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)Cc1ccc(cc1)C(C)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O

IUPAC InChI

InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

IUPAC InChI key

HEFNNWSXXWATRW-JTQLQIEISA-N
IBP

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned