SEQ2FUN

BioLiP

PDB CCD ID: MPD
Number of entries in BioLiP: 0
Chemical formula: C6 H14 O2
InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChIKey: SVTBMSDMJJWYQN-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[C@H](O)CC(C)(C)O
OpenEye OEToolkits 1.7.0CC(CC(C)(C)O)O
OpenEye OEToolkits 1.7.0C[C@@H](CC(C)(C)O)O
CACTVS 3.352C[CH](O)CC(C)(C)O
ACDLabs 11.02OC(C)CC(O)(C)C
Name:(4S)-2-METHYL-2,4-PENTANEDIOL
DrugBank: DB03564
ZINC: ZINC000000388075
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).