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BioLiP

PDB CCD ID: 4I8
Number of entries in BioLiP: 1
Chemical formula: C9 H7 N O4
InChI: InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKey: FUJBKRLYHYJMNF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc2NC(=O)Oc2c1
OpenEye OEToolkits 2.0.6COC(=O)c1ccc2c(c1)OC(=O)N2
Name:methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
ChEMBL: CHEMBL4087272
ZINC: ZINC000039247236
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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