BioLiP

PDB

BioLiP

PDB CCD ID:

FGV

Number of entries in BioLiP:

Chemical formula:

C6 H15 O15 P3

InChI:

InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-

InChIKey:

RURWIJNHQMXJDV-GBKPYZKPSA-N

SMILES:

Software	SMILES
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)[C@@H]1O[P](O)(O)=O
CACTVS 3.385	O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
ACDLabs 12.01	C1(C(O)C(OP(O)(O)=O)C(O)C(C1O)OP(=O)(O)O)OP(O)(O)=O

Name:

(1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)];
D-myo-inositol-1,3,5-trisphosphate

ChEMBL:

CHEMBL3349692

ZINC:

ZINC000100590871

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).