SEQ2FUN

BioLiP

PDB CCD ID: KJU
Number of entries in BioLiP: 1
Chemical formula: C8 H6 Cl N O2
InChI: InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey: OBPIPKQQNRACHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc2ccc1OCC(=O)Nc1c2
CACTVS 3.385Clc1ccc2OCC(=O)Nc2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)NC(=O)CO2
Name:6-chloro-2H-1,4-benzoxazin-3(4H)-one
ZINC: ZINC000003764782
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).