SEQ2FUN

BioLiP

PDB CCD ID: D8F
Number of entries in BioLiP: 24
Chemical formula: C12 H15 N O4
InChI: InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
InChIKey: OLRXUEYZKCCEKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
CACTVS 3.385CCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
Name:(4-nitrophenyl) hexanoate
ChEMBL: CHEMBL3272668
ZINC: ZINC000002516161
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).