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BioLiP

PDB CCD ID: O0S
Number of entries in BioLiP: 3
Chemical formula: C12 H11 N3 O2
InChI: InChI=1S/C12H11N3O2/c1-9(16)15-10-3-5-11(6-4-10)17-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKey: DXVKZDBYLFVMFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc(cc1)Oc2ncccn2
CACTVS 3.385CC(=O)Nc1ccc(Oc2ncccn2)cc1
ACDLabs 12.01n1cccnc1Oc2ccc(NC(C)=O)cc2
Name:N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide
ChEMBL: CHEMBL1588383
ZINC: ZINC000001401994
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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