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BioLiP

PDB CCD ID: MQD
Number of entries in BioLiP: 2
Chemical formula: C6 H14 O3
InChI: InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKey: OMXLSJPESIOAGG-WDSKDSINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(C)(CO)O)O
CACTVS 3.341C[CH](O)C[C](C)(O)CO
ACDLabs 10.04OC(C)CC(O)(C)CO
OpenEye OEToolkits 1.5.0C[C@@H](C[C@@](C)(CO)O)O
CACTVS 3.341C[C@H](O)C[C@](C)(O)CO
Name:2-METHYLPENTANE-1,2,4-TRIOL
DrugBank: DB01881
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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