BioLiP

PDB

BioLiP

PDB CCD ID:

4IM

Number of entries in BioLiP:

Chemical formula:

C6 H16 O18 P4

InChI:

InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-

InChIKey:

CIPFCGZLFXVXBG-FAEUDGQSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
CACTVS 3.385	O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

Name:

scyllo-inositol 1,2,3,5-tetrakisphosphate;
[(1R,2S,4R,5S)-2,4-bis(oxidanyl)-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen 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).