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BioLiP

PDB CCD ID: LVB
Number of entries in BioLiP: 2
Chemical formula: C14 H11 N O4
InChI: InChI=1S/C14H11NO4/c1-9-2-4-10(5-3-9)14(17)11-6-7-13(16)12(8-11)15(18)19/h2-8,16H,1H3
InChIKey: OYCADSVKEVKERJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)c2ccc(c(c2)[N+](=O)[O-])O
CACTVS 3.385Cc1ccc(cc1)C(=O)c2ccc(O)c(c2)[N+]([O-])=O
Name:3-deoxytolcapone
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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