BioLiP

PDB

BioLiP

PDB CCD ID:

3TN

Number of entries in BioLiP:

Chemical formula:

C24 H28 O4

InChI:

InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)19-14-21(28-5)17(13-18(19)23)16-12-15(6-8-20(16)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+

InChIKey:

HEFCFLAGDDRJLE-VQHVLOKHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(=O)O)(C)C)C
CACTVS 3.341	COc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 1.5.0	CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C
CACTVS 3.341	COc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
ACDLabs 10.04	O=C(O)\C=C\c3cc(c1c(OC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3

Name:

(2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID

ZINC:

ZINC000038377702

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).