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BioLiP

PDB CCD ID: MR4
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N O2
InChI: InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3
InChIKey: NORYHCMDDBZXDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cc(cc(C)c1O)c2oc3ccccc3n2
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)c2nc3ccccc3o2
ACDLabs 10.04n1c3ccccc3oc1c2cc(c(O)c(c2)C)C
Name:4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL
ChEMBL: CHEMBL253359
DrugBank: DB08205
ZINC: ZINC000016052438
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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