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BioLiP

PDB CCD ID: THE
Number of entries in BioLiP: 1
Chemical formula: C4 H7 O5
InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1
InChIKey: JPIJQSOTBSSVTP-GBXIJSLDSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(=O)[O-])O)O)O
CACTVS 3.341OC[C@@H](O)[C@H](O)C([O-])=O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H](C(=O)[O-])O)O)O
CACTVS 3.341OC[CH](O)[CH](O)C([O-])=O
ACDLabs 10.04[O-]C(=O)C(O)C(O)CO
Name:THREONATE ION
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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