SEQ2FUN

BioLiP

PDB CCD ID: BOJ
Number of entries in BioLiP: 2
Chemical formula: C17 H24 N6
InChI: InChI=1S/C17H24N6/c1-2-6-14-15(16(18)21-17(19)20-14)23-11-9-22(10-12-23)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H4,18,19,20,21)
InChIKey: NVJSDHWZOFXFSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1nc(N)nc(N)c1N2CCN(CC2)c3ccccc3
OpenEye OEToolkits 2.0.6CCCc1c(c(nc(n1)N)N)N2CCN(CC2)c3ccccc3
ACDLabs 12.01c3cc(N2CCN(c1c(CCC)nc(N)nc1N)CC2)ccc3
Name:5-(4-phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
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).