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BioLiP Library

PDB CCD ID: A8A
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O
CACTVS 3.385COc1cc2[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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