SEQ2FUN

BioLiP

PDB CCD ID: O3J
Number of entries in BioLiP: 9
Chemical formula: C15 H22 N2 O
InChI: InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
InChIKey: XQYKCRQRBYLELO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)CCCc2ccccc2
ACDLabs 12.01N2(CCCc1ccccc1)CCN(C(C)=O)CC2
CACTVS 3.385CC(=O)N1CCN(CCCc2ccccc2)CC1
Name:1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
ZINC: ZINC000019609142
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).