SEQ2FUN

BioLiP

PDB CCD ID: YES
Number of entries in BioLiP: 1
Chemical formula: C9 H20 O5
InChI: InChI=1S/C9H20O5/c10-3-1-8(2-4-11)9(5-12,6-13)7-14/h8,10-14H,1-7H2
InChIKey: SBDIPIUGTYTDCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCCC(CCO)C(CO)(CO)CO
OpenEye OEToolkits 1.5.0C(CO)C(CCO)C(CO)(CO)CO
ACDLabs 10.04OCC(C(CCO)CCO)(CO)CO
Name:3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol
ChEMBL: CHEMBL1236897
ZINC: ZINC000058639099
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).