BioLiP

PDB

BioLiP

PDB CCD ID:

IBP

Number of entries in BioLiP:

Chemical formula:

C13 H18 O2

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

InChIKey:

HEFNNWSXXWATRW-JTQLQIEISA-N

SMILES:

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

Name:

IBUPROFEN;
2-(4-ISOBUTYLPHENYL)PROPIONIC ACID

ChEMBL:

CHEMBL175

DrugBank:

DB09213

ZINC:

ZINC000000002647

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).