BioLiP

PDB

BioLiP

PDB CCD ID:

IP2

Number of entries in BioLiP:

Chemical formula:

C6 H14 O12 P2

InChI:

InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1

InChIKey:

MCKAJXMRULSUKI-UZAAGFTCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
CACTVS 3.341	O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O
OpenEye OEToolkits 1.5.0	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
CACTVS 3.341	O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
ACDLabs 10.04	O=P(OC1C(O)C(O)C(O)C(O)C1OP(=O)(O)O)(O)O

Name:

D-MYO-INOSITOL-4,5-BISPHOSPHATE

ChEMBL:

CHEMBL21825

ZINC:

ZINC000004096301

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).