SEQ2FUN

BioLiP

PDB CCD ID: 26G
Number of entries in BioLiP: 8
Chemical formula: C14 H17 N3 O
InChI: InChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)
InChIKey: CLAXVJRRXGSGJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)Cc2cccc(c2)CCO
ACDLabs 12.01n1c(N)c(cnc1C)Cc2cccc(c2)CCO
CACTVS 3.385Cc1ncc(Cc2cccc(CCO)c2)c(N)n1
Name:2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
ChEMBL: CHEMBL4278850
ZINC: ZINC000038313768
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).