SEQ2FUN

BioLiP

PDB CCD ID: US7
Number of entries in BioLiP: 4
Chemical formula: C11 H16 N2 O2 S
InChI: InChI=1S/C11H16N2O2S/c1-16(14,15)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
InChIKey: KNQFDOLIXOOIGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2CCN(c1ccc(S(=O)(C)=O)cc1)CC2
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)N2CCNCC2
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)N2CCNCC2
Name:1-[4-(methylsulfonyl)phenyl]piperazine
ChEMBL: CHEMBL4543970
ZINC: ZINC000000154150
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).