SEQ2FUN

BioLiP

PDB CCD ID: A1A7P
Number of entries in BioLiP: 2
Chemical formula: C13 H12 F N5 O
InChI: InChI=1S/C13H12FN5O/c14-10-3-1-5-16-12(10)9-7-15-8-17-13(9)18-19-6-2-4-11(19)20/h1,3,5,7-8H,2,4,6H2,(H,15,17,18)
InChIKey: ICZDIOBXFKCKPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F
CACTVS 3.385Fc1cccnc1c2cncnc2NN3CCCC3=O
ACDLabs 14.52Fc1cccnc1c1cncnc1NN1CCCC1=O
Name:1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
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).