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BioLiP

PDB CCD ID: IBP
Number of entries in BioLiP: 24
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:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(c1ccc(cc1)CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O
CACTVS 3.341CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)Cc1ccc(cc1)C(C)C(=O)O
CACTVS 3.341CC(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, Peter L 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).

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