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BioLiP

PDB CCD ID: 5MM
Number of entries in BioLiP: 4
Chemical formula: C7 H18 O12 P2
InChI: InChI=1S/C7H18O12P2/c1-17-5(3-19-21(14,15)16)7(10)6(9)4(8)2-18-20(11,12)13/h4-10H,2-3H2,1H3,(H2,11,12,13)(H2,14,15,16)/t4-,5-,6-,7-/m1/s1
InChIKey: QXWUAOXRWVSNDB-DBRKOABJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2CO[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.370CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2COC(COP(=O)(O)O)C(C(C(COP(=O)(O)O)O)O)O
ACDLabs 12.01O=P(OCC(OC)C(O)C(O)C(O)COP(=O)(O)O)(O)O
Name:2-O-methyl-1,6-di-O-phosphono-D-mannitol
ChEMBL: CHEMBL2017785
ZINC: ZINC000084616343
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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