SEQ2FUN

BioLiP

PDB CCD ID: 5T4
Number of entries in BioLiP: 2
Chemical formula: C15 H23 N5 O
InChI: InChI=1S/C15H23N5O/c21-15(20-8-1-2-9-20)18-12-13-4-10-19(11-5-13)14-16-6-3-7-17-14/h3,6-7,13H,1-2,4-5,8-12H2,(H,18,21)
InChIKey: FCFQJWMZANDTQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCC1CCN(CC1)c2ncccn2)N3CCCC3
OpenEye OEToolkits 2.0.4c1cnc(nc1)N2CCC(CC2)CNC(=O)N3CCCC3
Name:~{N}-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide
ZINC: ZINC000263620405
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).