BioLiP

PDB

BioLiP

PDB CCD ID:

5Z6

Number of entries in BioLiP:

Chemical formula:

C24 H28 O3

InChI:

InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+

InChIKey:

FOUVTBKPJRMLPE-FMIVXFBMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(=O)O
CACTVS 3.385	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)\C=C\c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)/C=C/c2ccc(cc2)C(=O)O
CACTVS 3.385	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(O)=O

Name:

4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid

ChEMBL:

CHEMBL285480

ZINC:

ZINC000005355080

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).