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BioLiP

PDB CCD ID: L9U
Number of entries in BioLiP: 2
Chemical formula: C7 H8 Br N O S
InChI: InChI=1S/C7H8BrNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
InChIKey: XFGFQNGEXUDOOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385BrCC(=O)NCc1sccc1
ACDLabs 12.01O=C(NCc1cccs1)CBr
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)CBr
Name:2-bromo-N-[(thiophen-2-yl)methyl]acetamide
ZINC: ZINC000009877354
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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