BioLiP

PDB

BioLiP

PDB CCD ID:

A8A

Number of entries in BioLiP:

Chemical formula:

C29 H28 O10 Se2

InChI:

InChI=1S/C29H28O10Se2/c1-36-20-14-24-16(12-26(40-24)18(30)4-6-28(32)33)10-22(20)38-8-3-9-39-23-11-17-13-27(19(31)5-7-29(34)35)41-25(17)15-21(23)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)

InChIKey:

IYWSPLCFUFZLKK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O
CACTVS 3.385	COc1cc2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O

Name:

4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid

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).