SEQ2FUN

BioLiP

PDB CCD ID: TTB
Number of entries in BioLiP: 3
Chemical formula: C24 H28 O2
InChI: InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
OpenEye OEToolkits 1.5.0C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(CCC3(C)C)(C)C
ACDLabs 10.04O=C(O)c1ccc(cc1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C
OpenEye OEToolkits 1.5.0CC(=Cc1ccc(cc1)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C
CACTVS 3.341C\C(=C/c1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
Name:4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID;
TTNPB
ChEMBL: CHEMBL275311
DrugBank: DB02877
ZINC: ZINC000004475360
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).