BioLiP

PDB

BioLiP

PDB CCD ID:

W12

Number of entries in BioLiP:

Chemical formula:

C28 H42 O5

InChI:

InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1

InChIKey:

PJASVJJQJUYPCG-OZXSUGGESA-N

SMILES:

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

Name:

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

ZINC:

ZINC000095921206

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).