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BioLiP

PDB CCD ID: YUT
Number of entries in BioLiP: 2
Chemical formula: C7 H19 F2 O26 P7
InChI: InChI=1S/C7H19F2O26P7/c8-7(9,36(10,11)12)37(13,14)30-1-2(31-38(15,16)17)4(33-40(21,22)23)6(35-42(27,28)29)5(34-41(24,25)26)3(1)32-39(18,19)20/h1-6H,(H,13,14)(H2,10,11,12)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t1-,2-,3+,4+,5-,6+
InChIKey: WXRZISRVPNTHSS-QWBQGLJISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[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)C(F)(F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
ACDLabs 12.01OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
OpenEye OEToolkits 2.0.7C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(O)O)O
Name:{difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
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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