BioLiP

PDB

BioLiP

PDB CCD ID:

156

Number of entries in BioLiP:

Chemical formula:

C24 H26 O3

InChI:

InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+

InChIKey:

ZXQHMEUGMCXKLO-KPKJPENVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(=O)O)(C)C)C
CACTVS 3.341	CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)C=Cc3ccc(cc3)C(O)=O
CACTVS 3.341	CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0	CC1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(=O)O)(C)C)C
ACDLabs 10.04	O=C(O)c1ccc(cc1)\C=C\C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C

Name:

4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID

ChEMBL:

CHEMBL95700

DrugBank:

DB02466

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).