BioLiP

PDB

BioLiP

PDB CCD ID:

A1BWR

Number of entries in BioLiP:

Chemical formula:

C21 H26 O2

InChI:

InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3/t15-/m1/s1

InChIKey:

UMPGNGRIGSEMTC-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3
CACTVS 3.385	C[C@@H]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 3.1.0.0	CC1CC(CC(C1)(c2ccc(cc2)O)c3ccc(cc3)O)(C)C
ACDLabs 14.52	CC1(C)CC(C)CC(C1)(c1ccc(O)cc1)c1ccc(O)cc1
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CC(CC(C1)(c2ccc(cc2)O)c3ccc(cc3)O)(C)C

Name:

(2~5~R)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol

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).