SEQ2FUN

BioLiP

PDB CCD ID: PXL
Number of entries in BioLiP: 24
Chemical formula: C8 H9 N O3
InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKey: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)CO)C=O)O
ACDLabs 10.04O=Cc1c(cnc(c1O)C)CO
CACTVS 3.341Cc1ncc(CO)c(C=O)c1O
Name:3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE;
PYRIDOXAL
ChEMBL: CHEMBL102970
DrugBank: DB00147
ZINC: ZINC000000120249
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).