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BioLiP

PDB CCD ID: VEB
Number of entries in BioLiP: 1
Chemical formula: C7 H21 O26 P7
InChI: InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4-,5+,6-,7-/m0/s1
InChIKey: IZNCMXVIYGYGJI-GESKJZQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
CACTVS 3.385O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7C(P(=O)(O)O)P(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Name:[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid;
PCP-InsP7
ChEMBL: CHEMBL4281997
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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