SEQ2FUN

BioLiP

PDB CCD ID: T81
Number of entries in BioLiP: 1
Chemical formula: C11 H15 Br N2 O S
InChI: InChI=1S/C11H15BrN2OS/c1-9(15)14-6-4-13(5-7-14)8-10-2-3-11(12)16-10/h2-3H,4-8H2,1H3
InChIKey: DJIREERJIYHRHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(CCN(CC1)C(C)=O)Cc2ccc(s2)Br
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)Cc2ccc(s2)Br
CACTVS 3.385CC(=O)N1CCN(CC1)Cc2sc(Br)cc2
Name:1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
ChEMBL: CHEMBL1493596
ZINC: ZINC000019633911

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).