SEQ2FUN

BioLiP

PDB CCD ID: 1BX
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N O3
InChI: InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
InChIKey: ABLXOGHWKHJQAM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
OpenEye OEToolkits 1.7.6CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O
CACTVS 3.370CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
Name:1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
ChEMBL: CHEMBL2386127
ZINC: ZINC000095921057
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).