SEQ2FUN

BioLiP

PDB CCD ID: A1BVL
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N7
InChI: InChI=1S/C17H17N7/c1-4-19-17(20-5-1)24-10-8-23(9-11-24)16-12-15(13-21-22-16)14-2-6-18-7-3-14/h1-7,12-13H,8-11H2
InChIKey: ZCUNPJSEJQKINH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cnc(nc1)N2CCN(CC2)c3cc(cnn3)c4ccncc4
ACDLabs 14.52c1nc(ncc1)N1CCN(CC1)c1cc(cnn1)c1ccncc1
CACTVS 3.385C1CN(CCN1c2cc(cnn2)c3ccncc3)c4ncccn4
Name:5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
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).