SEQ2FUN

BioLiP

PDB CCD ID: VV5
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O S
InChI: InChI=1S/C12H12N2OS/c15-12(10-3-1-6-13-9-10)14-7-5-11-4-2-8-16-11/h1-4,6,8-9H,5,7H2,(H,14,15)
InChIKey: VMWNPRLDFTXJRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)C(=O)NCCc2cccs2
ACDLabs 12.01O=C(NCCc1cccs1)c1cccnc1
CACTVS 3.385O=C(NCCc1sccc1)c2cccnc2
Name:N-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
ChEMBL: CHEMBL4929846
ZINC: ZINC000013010505
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).