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BioLiP

PDB CCD ID: W6W
Number of entries in BioLiP: 3
Chemical formula: C11 H15 Br N2 O
InChI: InChI=1S/C11H15BrN2O/c1-14(7-6-11(13)15)8-9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3,(H2,13,15)
InChIKey: MUUHBGHVBAJHCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCC(N)=O)Cc1ccccc1Br
ACDLabs 12.01Brc1ccccc1CN(C)CCC(N)=O
OpenEye OEToolkits 2.0.7CN(CCC(=O)N)Cc1ccccc1Br
Name:N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide
ZINC: ZINC000014242185
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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