SEQ2FUN

BioLiP

PDB CCD ID: LE4
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3 O
InChI: InChI=1S/C12H19N3O/c16-9-11-7-8-13-12(15-11)14-10-5-3-1-2-4-6-10/h7-8,10,16H,1-6,9H2,(H,13,14,15)
InChIKey: PZZOPLADVYBJMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cnc(nc1CO)NC2CCCCCC2
CACTVS 3.385OCc1ccnc(NC2CCCCCC2)n1
ACDLabs 12.01n1c(nc(CO)cc1)NC2CCCCCC2
Name:[2-(cycloheptylamino)pyrimidin-4-yl]methanol
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).