SEQ2FUN

BioLiP

PDB CCD ID: N9M
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N O5
InChI: InChI=1S/C9H9NO5/c11-8(10-15-9(12)13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChIKey: DUVYLXOFESFFPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)ONC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NOC(=O)O
ACDLabs 12.01c1cccc(c1)COC(=O)NOC(O)=O
Name:benzyl (carboxyoxy)carbamate
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).