SEQ2FUN

BioLiP

PDB CCD ID: XX8
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N3 O
InChI: InChI=1S/C13H15N3O/c1-9-15-7-12(13(14)16-9)6-10-3-2-4-11(5-10)8-17/h2-5,7,17H,6,8H2,1H3,(H2,14,15,16)
InChIKey: WCYNVVXZGIHJNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)Cc2cccc(c2)CO
CACTVS 3.385Cc1ncc(Cc2cccc(CO)c2)c(N)n1
ACDLabs 12.01n1c(N)c(cnc1C)Cc2cccc(c2)CO
Name:{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}methanol
ChEMBL: CHEMBL4289524
ZINC: ZINC000098209623
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).