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BioLiP

PDB CCD ID: 47A
Number of entries in BioLiP: 3
Chemical formula: C8 H8 Br N O
InChI: InChI=1S/C8H8BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2
InChIKey: ZQFATRVLQKIVTH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)CN)Br
ACDLabs 12.01O=C(c1ccc(Br)cc1)CN
Name:2-amino-1-(4-bromophenyl)ethanone
ChEMBL: CHEMBL1851811
ZINC: ZINC000053278228
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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