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BioLiP

PDB CCD ID: TQ0
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N O5
InChI: InChI=1S/C16H15NO5/c1-9-4-5-12(10(2)6-9)15(18)11-7-13(17(20)21)16(19)14(8-11)22-3/h4-8H,1-3H3,(H-,18,19,20,21)/p+1
InChIKey: DDLHFEDFRNYHQX-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)O
CACTVS 3.385COc1cc(cc(c1O)[N+](O)=O)C(=O)c2ccc(C)cc2C
Name:(2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
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)(download the PDF file).
  • 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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