SEQ2FUN

BioLiP

PDB CCD ID: A1BKT
Number of entries in BioLiP: 6
Chemical formula: C16 H13 N3 O2
InChI: InChI=1S/C16H13N3O2/c20-13-7-5-11(6-8-13)16-18-17-15-10-21-14-4-2-1-3-12(14)9-19(15)16/h1-8,20H,9-10H2
InChIKey: YIVKZBDNZIXFKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)Cn3c(nnc3c4ccc(cc4)O)CO2
CACTVS 3.385Oc1ccc(cc1)c2nnc3COc4ccccc4Cn23
ACDLabs 14.52Oc1ccc(cc1)c1nnc2COc3ccccc3Cn21
Name:4-[(4R)-5H,11H-[1,2,4]triazolo[3,4-c][1,4]benzoxazepin-3-yl]phenol
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).