SEQ2FUN

BioLiP

PDB CCD ID: E0Q
Number of entries in BioLiP: 2
Chemical formula: C12 H12 Cl N O4
InChI: InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)
InChIKey: SUZXIGFIHWADFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O
Name:2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
ChEMBL: CHEMBL4750377
ZINC: ZINC000009134530
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).