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BioLiP

PDB CCD ID: H95
Number of entries in BioLiP: 1
Chemical formula: C6 H14 O2
InChI: InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+
InChIKey: OHMBHFSEKCCCBW-OLQVQODUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CCC(C)O)O
OpenEye OEToolkits 2.0.6C[C@H](CC[C@H](C)O)O
CACTVS 3.385C[CH](O)CC[CH](C)O
CACTVS 3.385C[C@H](O)CC[C@@H](C)O
Name:(2~{S},5~{R})-hexane-2,5-diol
ZINC: ZINC000012359064
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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