SEQ2FUN

BioLiP

PDB CCD ID: KRG
Number of entries in BioLiP: 5
Chemical formula: C14 H15 N O4
InChI: InChI=1S/C14H15NO4/c1-4-18-12-6-10(5-11(7-12)14(16)17)13-8(2)15-19-9(13)3/h5-7H,4H2,1-3H3,(H,16,17)
InChIKey: GAMMHRRBGXCHRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOc1cc(cc(c1)C(=O)O)c2c(noc2C)C
ACDLabs 12.01O=C(O)c1cc(cc(OCC)c1)c2c(onc2C)C
CACTVS 3.370CCOc1cc(cc(c1)c2c(C)onc2C)C(O)=O
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
ChEMBL: CHEMBL1828984
ZINC: ZINC000072117097
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).