SEQ2FUN

BioLiP

PDB CCD ID: XQK
Number of entries in BioLiP: 2
Chemical formula: C9 H9 N3 O3
InChI: InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
InChIKey: ATKIWUMRVKGZOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)c1c(C)n[nH]c1c2oncc2
OpenEye OEToolkits 1.7.0Cc1c(c([nH]n1)c2ccno2)C(=O)OC
ACDLabs 12.01O=C(OC)c2c(nnc2c1oncc1)C
Name:METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
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).