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BioLiP

PDB CCD ID: 2D3
Number of entries in BioLiP: 1
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
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
CACTVS 3.370COC(=O)c1c(C)[nH]nc1c2oncc2
ACDLabs 12.01O=C(OC)c2c(nnc2c1oncc1)C
Name:METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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