SEQ2FUN

BioLiP

PDB CCD ID: Z14
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N8 O3
InChI: InChI=1S/C17H22N8O3/c18-11-1-3-24(4-2-11)14-6-13(12(16(19)26)5-15(14)25(27)28)21-7-10-8-22-17(20)23-9-10/h5-6,8-9,11,21H,1-4,7,18H2,(H2,19,26)(H2,20,22,23)
InChIKey: YOJFGNJSVVXBNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1CCN(CC1)c2cc(NCc3cnc(N)nc3)c(cc2[N+]([O-])=O)C(N)=O
ACDLabs 12.01[O-][N+](=O)c2cc(C(=O)N)c(NCc1cnc(nc1)N)cc2N3CCC(N)CC3
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])N2CCC(CC2)N)NCc3cnc(nc3)N)C(=O)N
Name:4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
ZINC: ZINC000095920638
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).