BioLiP

PDB

BioLiP

PDB CCD ID:

O11

Number of entries in BioLiP:

Chemical formula:

C26 H38 O5

InChI:

InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1

InChIKey:

HPEKDMRENBLBLH-URXFXBBRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCC(CC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O
OpenEye OEToolkits 1.7.6	CCC(CC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O
CACTVS 3.370	CCC(CC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2
ACDLabs 12.01	O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO
CACTVS 3.370	CCC(CC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2

Name:

(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol

ZINC:

ZINC000095921186

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).