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BioLiP

PDB CCD ID: NBO
Number of entries in BioLiP: 3
Chemical formula: C15 H16 O2
InChI: InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C)CCc1ccc2c(c1)ccc(OC)c2
OpenEye OEToolkits 1.7.2CC(=O)CCc1ccc2cc(ccc2c1)OC
CACTVS 3.370COc1ccc2cc(CCC(C)=O)ccc2c1
Name:nabumetone;
4-(6-methoxynaphthalen-2-yl)butan-2-one
ChEMBL: CHEMBL1070
DrugBank: DB00461
ZINC: ZINC000000020221
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)(download the PDF file).
  • 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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