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BioLiP

PDB CCD ID: HTH
Number of entries in BioLiP: 0
Chemical formula: C7 H16 O3
InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m1/s1
InChIKey: HXYCHJFUBNTKQR-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCC[C@H]([C@H](CO)O)O
CACTVS 3.352CCCC[C@@H](O)[C@@H](O)CO
CACTVS 3.352CCCC[CH](O)[CH](O)CO
OpenEye OEToolkits 1.7.0CCCCC(C(CO)O)O
Name:(2S,3R)-heptane-1,2,3-triol;
heptane-1,2,3-triol
ZINC: ZINC000004261947
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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