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BioLiP

PDB CCD ID: O67
Number of entries in BioLiP: 2
Chemical formula: C19 H21 Br N4 O5
InChI: InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
InChIKey: NYUIRHGUWQWWSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3
ACDLabs 12.01CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br
Name:N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
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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