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BioLiP

PDB CCD ID: ITP
Number of entries in BioLiP: 4
Chemical formula: C6 H14 O12 P2
InChI: InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-
InChIKey: PUVHMWJJTITUGO-FICORBCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O
ACDLabs 10.04O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O
Name:PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER;
INOSITOL 1,3-BISPHOSPHATE
DrugBank: DB02942
ZINC: ZINC000100016181
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).
  • 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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