SEQ2FUN

BioLiP

PDB CCD ID: IZP
Number of entries in BioLiP: 5
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-/m1/s1
InChIKey: HEFNNWSXXWATRW-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(c1ccc(cc1)CC(C)C)C
OpenEye OEToolkits 1.7.2C[C@H](c1ccc(cc1)CC(C)C)C(=O)O
CACTVS 3.370CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)Cc1ccc(cc1)C(C)C(=O)O
CACTVS 3.370CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
Name:(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid;
(R)-Ibuprofen
ChEMBL: CHEMBL427526
ZINC: ZINC000000113398
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).