SEQ2FUN

BioLiP

PDB CCD ID: L6V
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N2 O3 S2
InChI: InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22)
InChIKey: KAEXAGMLFGNNER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N
CACTVS 3.385O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3
ACDLabs 12.01c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N
Name:N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-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).