SEQ2FUN

BioLiP

PDB CCD ID: 3S9
Number of entries in BioLiP: 2
Chemical formula: C10 H10 N2 O2
InChI: InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)
InChIKey: DVUXKEFDAGQPQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)NCC#N
CACTVS 3.385O=C(NCC#N)OCc1ccccc1
ACDLabs 12.01N#CCNC(=O)OCc1ccccc1
Name:benzyl (cyanomethyl)carbamate
ChEMBL: CHEMBL3896749
ZINC: ZINC000001685312
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).