BioLiP

PDB

BioLiP

PDB CCD ID:

D7I

Number of entries in BioLiP:

Chemical formula:

C14 H20 O26 P6

InChI:

InChI=1S/C14H20O26P6/c15-41(16,17)35-9-5-13(39-45(27,28)29)11(37-43(21,22)23)3-7(9)33-1-2-34-8-4-12(38-44(24,25)26)14(40-46(30,31)32)6-10(8)36-42(18,19)20/h3-6H,1-2H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)

InChIKey:

SPZGMBGXCYAMCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc2O[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1c(c(cc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OCCOc2cc(c(cc2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

Name:

5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate

ChEMBL:

CHEMBL5080660

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).