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BioLiP

PDB CCD ID: 3SY
Number of entries in BioLiP: 3
Chemical formula: C5 H12 O4
InChI: InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
InChIKey: WXZMFSXDPGVJKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		OCC(CO)(CO)CO
OpenEye OEToolkits 1.7.6C(C(CO)(CO)CO)O
Name:2,2-bis(hydroxymethyl)propane-1,3-diol
ChEMBL: CHEMBL3186112
DrugBank: DB13526
ZINC: ZINC000000391843
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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