SEQ2FUN

BioLiP

PDB CCD ID: T8P
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O2
InChI: InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3
InChIKey: AVCQLYXAEKNILW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc(cc2)OC
CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)C(C)=O
ACDLabs 12.01N2(CCN(c1ccc(cc1)OC)CC2)C(=O)C
Name:1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
ChEMBL: CHEMBL201837
ZINC: ZINC000000355741
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).