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BioLiP

PDB CCD ID: T2J
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N3 O3
InChI: InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3
InChIKey: LEDSXFUCNNKEDB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-]
ACDLabs 12.01N2(c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C
CACTVS 3.385CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O
Name:1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one
ZINC: ZINC000004115622
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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