SEQ2FUN

BioLiP

PDB CCD ID: J7M
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N3 O2
InChI: InChI=1S/C19H19N3O2/c1-21-16-8-4-3-7-15(16)20-18(21)10-11-22-12-13-24-17-9-5-2-6-14(17)19(22)23/h2-9H,10-13H2,1H3
InChIKey: QIXOTKYBSGRICV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1c2ccccc2nc1CCN1CCOc2ccccc2C1=O
CACTVS 3.385Cn1c(CCN2CCOc3ccccc3C2=O)nc4ccccc14
OpenEye OEToolkits 2.0.7Cn1c2ccccc2nc1CCN3CCOc4ccccc4C3=O
Name:4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
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).