SEQ2FUN

BioLiP

PDB CCD ID: X63
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N7 O4
InChI: InChI=1S/C14H17N7O4/c15-13(23)9-3-12(21(24)25)11(17-1-2-22)4-10(9)18-5-8-6-19-14(16)20-7-8/h3-4,6-7,17-18,22H,1-2,5H2,(H2,15,23)(H2,16,19,20)
InChIKey: STRAQIMXXYJKPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1cc(c(NCCO)cc1NCc2cnc(N)nc2)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2c(NCCO)cc(NCc1cnc(nc1)N)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])NCCO)NCc2cnc(nc2)N)C(=O)N
Name:2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide
ZINC: ZINC000095920641
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).