SEQ2FUN

BioLiP

PDB CCD ID: A1I1G
Number of entries in BioLiP: 8
Chemical formula: C19 H19 N O7
InChI: InChI=1S/C19H19NO7/c1-2-3-4-8-27-19(24)13-7-5-6-12(9-13)17(22)14-10-15(20(25)26)18(23)16(21)11-14/h5-7,9-11,21,23H,2-4,8H2,1H3
InChIKey: DGTBONDMAXKVIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
Name:pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).