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BioLiP

PDB CCD ID: 0RE
Number of entries in BioLiP: 4
Chemical formula: C6 H14 O2
InChI: InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1
InChIKey: FHKSXSQHXQEMOK-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(CO)O
OpenEye OEToolkits 1.7.6CCCC[C@@H](CO)O
CACTVS 3.370CCCC[CH](O)CO
CACTVS 3.370CCCC[C@H](O)CO
ACDLabs 12.01OCC(O)CCCC
Name:(2S)-hexane-1,2-diol
ZINC: ZINC000002539390
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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