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BioLiP

PDB CCD ID: JP9
Number of entries in BioLiP: 2
Chemical formula: C6 H13 O11 P S
InChI: InChI=1S/C6H13O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h4-6,8-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t4-,5-,6-/m1/s1
InChIKey: BXFAKMQEOMYBNM-HSUXUTPPSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OC(C(O)CS(=O)(=O)O)C(O)C(=O)COP(=O)(O)O
OpenEye OEToolkits 2.0.7C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)S(=O)(=O)O
CACTVS 3.385O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O
CACTVS 3.385O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
Name:(3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic 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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