SEQ2FUN

BioLiP

PDB CCD ID: 4GX
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N6 O2
InChI: InChI=1S/C13H16N6O2/c14-12-11(16-21-17-12)13(20)19-7-5-18(6-8-19)9-10-3-1-2-4-15-10/h1-4H,5-9H2,(H2,14,17)
InChIKey: IBQSBIBAFXRXMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N
ACDLabs 12.01n3c(c(C(N1CCN(CC1)Cc2ccccn2)=O)no3)N
CACTVS 3.385Nc1nonc1C(=O)N2CCN(CC2)Cc3ccccn3
Name:(4-amino-1,2,5-oxadiazol-3-yl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
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).