SEQ2FUN

BioLiP

PDB CCD ID: CGJ
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N3 O
InChI: InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3
InChIKey: HEEIZXCFEVISIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnc2COCc3ccccc3n12
ACDLabs 12.01C2OCc1nnc(n1c3c2cccc3)C
OpenEye OEToolkits 2.0.6Cc1nnc2n1-c3ccccc3COC2
Name:1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
ChEMBL: CHEMBL4587486
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).