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BioLiP

PDB CCD ID: W8K
Number of entries in BioLiP: 4
Chemical formula: C9 H10 Br N O
InChI: InChI=1S/C9H10BrNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)
InChIKey: UVPIDNMBEZYIIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NCc1cccc(c1)Br
CACTVS 3.385CC(=O)NCc1cccc(Br)c1
ACDLabs 12.01Brc1cc(CNC(C)=O)ccc1
Name:N-[(3-bromophenyl)methyl]acetamide
ZINC: ZINC000012379539
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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