BioLiP

PDB

BioLiP

PDB CCD ID:

5LO

Number of entries in BioLiP:

Chemical formula:

C26 H30 O3

InChI:

InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1

InChIKey:

PLLRIXHLFVZTMU-GJZUVCINSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1(CCC(c2c1cc3c(c2)OC4C3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
CACTVS 3.385	CC1(C)CCC(C)(C)c2cc3c(O[C@@H]4CCC[C@]34c5ccc(cc5)C(O)=O)cc12
OpenEye OEToolkits 2.0.4	CC1(CCC(c2c1cc3c(c2)O[C@H]4[C@@]3(CCC4)c5ccc(cc5)C(=O)O)(C)C)C
CACTVS 3.385	CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12

Name:

4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid

ChEMBL:

CHEMBL3781132

ZINC:

ZINC000584904846

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).