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BioLiP

PDB CCD ID: I4P
Number of entries in BioLiP: 2
Chemical formula: C6 H16 O18 P4
InChI: InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+
InChIKey: ZAWIXNGTTZTBKV-JMVOWJSSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.341O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1([C@H]([C@@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.341O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
Name:(1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE
DrugBank: DB04300
ZINC: ZINC000071789370
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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