BioLiP

PDB

BioLiP

PDB CCD ID:

4PJ

Number of entries in BioLiP:

Chemical formula:

C36 H57 F O4

InChI:

InChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1

InChIKey:

FWCAPQCVEMEGNC-QQPIMWAISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC(CCCCC(C)Cc1cc(cc(c1)O)O)c2c(cc(cc2O)CC(C)CCCCC(CCCC)F)O
CACTVS 3.385	CCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)c1
CACTVS 3.385	CCCC[CH](F)CCCC[CH](C)Cc1cc(O)c([CH](CCCC)CCCC[CH](C)Cc2cc(O)cc(O)c2)c(O)c1
OpenEye OEToolkits 2.0.7	CCCC[C@@H](CCCC[C@H](C)Cc1cc(cc(c1)O)O)c2c(cc(cc2O)C[C@@H](C)CCCC[C@@H](CCCC)F)O

Name:

2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-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).