SEQ2FUN

BioLiP

PDB CCD ID: 27O
Number of entries in BioLiP: 1
Chemical formula: C19 H22 O2
InChI: InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1
InChIKey: VZUGVMQFWFVFBX-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
OpenEye OEToolkits 1.7.6C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O
ACDLabs 12.01O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C
OpenEye OEToolkits 1.7.6CC(c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O
CACTVS 3.385C[CH](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
Name:(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid;
(R)-Vedaprofen
ChEMBL: CHEMBL1966247
ZINC: ZINC000001842638
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).