BioLiP

PDB

BioLiP

PDB CCD ID:

EQO

Number of entries in BioLiP:

Chemical formula:

C29 H24 O2

InChI:

InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+

InChIKey:

YCADIXLLWMXYKW-CMDGGOBGSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13
OpenEye OEToolkits 1.7.0	CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3)C(=O)O)C#Cc4ccccc4)C
CACTVS 3.352	CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13
OpenEye OEToolkits 1.7.0	CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C

Name:

4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid

ChEMBL:

CHEMBL472172

ZINC:

ZINC000034023910

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).