SEQ2FUN

BioLiP

PDB CCD ID: KMX
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O S
InChI: InChI=1S/C17H21N3OS/c1-14(21)20-9-7-19(8-10-20)13-16-12-18-17(22-16)11-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3
InChIKey: CZSFWPWYLTWYHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(=O)N1CCN(CC1)Cc1cnc(Cc2ccccc2)s1
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)Cc2cnc(s2)Cc3ccccc3
CACTVS 3.385CC(=O)N1CCN(CC1)Cc2sc(Cc3ccccc3)nc2
Name:1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one
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).