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BioLiP Library

PDB CCD ID: IP2
Number of entries in BioLiP: 5
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
CACTVS 3.341O[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 3.341O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
ACDLabs 10.04O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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