SEQ2FUN

BioLiP

PDB CCD ID: VXU
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N O2
InChI: InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
InChIKey: ZXJOKQNPRXXPJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCc1cccc2OCCCOc12
ACDLabs 12.01O1c2c(OCCC1)cccc2CN
OpenEye OEToolkits 1.7.6c1cc(c2c(c1)OCCCO2)CN
Name:3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine;
CC00413
ChEMBL: CHEMBL4516096
ZINC: ZINC000002540083
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).