BioLiP

PDB

BioLiP

PDB CCD ID:

7BE

Number of entries in BioLiP:

Chemical formula:

C26 H30 O4

InChI:

InChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)/t26-/m0/s1

InChIKey:

BWUCHLRCLVDMCC-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(CCC(c2c1cc3c(c2)O[C@@]4(CCc5cc(ccc5O4)C(=O)O)CC3)(C)C)C
CACTVS 3.385	CC1(C)CCC(C)(C)c2cc3O[C@@]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12
OpenEye OEToolkits 2.0.6	CC1(CCC(c2c1cc3c(c2)OC4(CCc5cc(ccc5O4)C(=O)O)CC3)(C)C)C
CACTVS 3.385	CC1(C)CCC(C)(C)c2cc3O[C]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12

Name:

(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid

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).