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BioLiP

PDB CCD ID: NPP
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N6 O5
InChI: InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1
InChIKey: FOFORQYTEPGQOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C
CACTVS 3.341CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C
Name:N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE
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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