SEQ2FUN

BioLiP

PDB CCD ID: 4GN
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N3 O
InChI: InChI=1S/C12H17N3O/c13-12(16)10-5-6-11(15-8-10)14-7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H2,13,16)(H,14,15)
InChIKey: KSUTVZCNRWWYFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cnc(c1)NCC2CCCC2)C(N)=O
OpenEye OEToolkits 1.9.2c1cc(ncc1C(=O)N)NCC2CCCC2
CACTVS 3.385NC(=O)c1ccc(NCC2CCCC2)nc1
Name:6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide
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).