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BioLiP

PDB CCD ID: WKV
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Br N O2
InChI: InChI=1S/C10H12BrNO2/c1-7(13)12-6-8-5-9(11)3-4-10(8)14-2/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey: XPAXEIBSVZPJBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1CNC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NCc1cc(ccc1OC)Br
ACDLabs 12.01C(c1c(OC)ccc(c1)Br)NC(=O)C
Name:N-[(5-bromo-2-methoxyphenyl)methyl]acetamide
ZINC: ZINC000058217551
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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