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BioLiP

PDB CCD ID: MM7
Number of entries in BioLiP: 0
Chemical formula: C13 H19 O7 P
InChI: InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1
InChIKey: IYWLAEKOIQXEIN-CYZMBNFOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O
CACTVS 3.370COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.2Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.2Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.370COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Name:(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
ZINC: ZINC000098209182
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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