BioLiP

PDB

BioLiP

PDB CCD ID:

5J1

Number of entries in BioLiP:

Chemical formula:

C22 H26 O2

InChI:

InChI=1S/C22H26O2/c23-19-11-7-17(8-12-19)22(18-9-13-20(24)14-10-18)21-15-3-1-4-16(21)6-2-5-15/h7-16,21-24H,1-6H2/t15-,16+,21-

InChIKey:

XMGZSDUYJAXVID-VPTLXERWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CCC2CCCC1C2C(c3ccc(O)cc3)c4ccc(cc4)O
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O
CACTVS 3.385	Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4

Name:

4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol

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).