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BioLiP

PDB CCD ID: 18Z
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N9 O3
InChI: InChI=1S/C18H25N9O3/c19-17(28)13-7-16(27(29)30)15(22-3-6-26-4-1-21-2-5-26)8-14(13)23-9-12-10-24-18(20)25-11-12/h7-8,10-11,21-23H,1-6,9H2,(H2,19,28)(H2,20,24,25)
InChIKey: IDZSPROLKKFEMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1c(c(cc(c1[N+](=O)[O-])NCCN2CCNCC2)NCc3cnc(nc3)N)C(=O)N
CACTVS 3.370NC(=O)c1cc(c(NCCN2CCNCC2)cc1NCc3cnc(N)nc3)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c3cc(C(=O)N)c(NCc1cnc(nc1)N)cc3NCCN2CCNCC2
Name:2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide
ZINC: ZINC000095920640
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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