SEQ2FUN

BioLiP

PDB CCD ID: UEG
Number of entries in BioLiP: 10
Chemical formula: C8 H11 N O3
InChI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)CO)CO)O
ACDLabs 12.01Oc1c(c(cnc1C)CO)CO
CACTVS 3.385Cc1ncc(CO)c(CO)c1O
Name:4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol
ChEMBL: CHEMBL1364
DrugBank: DB00165
ZINC: ZINC000000049154
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).