SEQ2FUN

BioLiP

PDB CCD ID: NUY
Number of entries in BioLiP: 8
Chemical formula: C12 H18 N2 O S
InChI: InChI=1S/C12H18N2OS/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3
InChIKey: ZEVVAPJSMUTCRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)C(=O)c2cccs2
CACTVS 3.385CC(C)N1CCN(CC1)C(=O)c2sccc2
ACDLabs 12.01N1(C(C)C)CCN(CC1)C(c2cccs2)=O
Name:[4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
ZINC: ZINC000055250732
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).