SEQ2FUN

BioLiP

PDB CCD ID: ZPB
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O2 S
InChI: InChI=1S/C13H19N3O2S/c1-10(2)14-13(18)16-7-5-15(6-8-16)12(17)11-4-3-9-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,14,18)
InChIKey: HUNNMXFWKHWRFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)N1CCN(CC1)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7CC(C)NC(=O)N1CCN(CC1)C(=O)c2cccs2
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NC(C)C)c1cccs1
Name:N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
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).