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BioLiP

PDB CCD ID: TZW
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O4
InChI: InChI=1S/C12H14N2O4/c15-8-9-1-2-11(14(17)18)12(7-9)13-5-3-10(16)4-6-13/h1-2,7-8,10,16H,3-6H2
InChIKey: MKCPAHAEDUQJJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=O)N2CCC(CC2)O)N(=O)=O
CACTVS 3.385OC1CCN(CC1)c2cc(C=O)ccc2[N](=O)=O
Name:4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde
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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