BioLiP

PDB

BioLiP

PDB CCD ID:

A1JOQ

Number of entries in BioLiP:

Chemical formula:

C16 H30 O7 P2

InChI:

InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1

InChIKey:

ZODJECNQEXUGEC-WBUYXRLSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@H]([C@](C(=C1C)C)(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C
CACTVS 3.385	C[C@@H]1[C@@H](C)[C@](C)(CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C
CACTVS 3.385	C[CH]1[CH](C)[C](C)(CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C
OpenEye OEToolkits 2.0.7	CC1C(C(C(=C1C)C)(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)C

Name:

alpha-presodorifen diphosphate;
[(~{E})-3-methyl-5-[(1~{S},4~{R},5~{R})-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate

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).