SEQ2FUN

BioLiP

PDB CCD ID: 36Z
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N2 O3
InChI: InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3
InChIKey: CEGDWRFGPGOTIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)c1cc(cc(N)c1)c2c(onc2C)C
CACTVS 3.385COC(=O)c1cc(N)cc(c1)c2c(C)onc2C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc(cc(c2)N)C(=O)OC
Name:methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
ChEMBL: CHEMBL3753410
ZINC: ZINC000223767827
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).