SEQ2FUN

BioLiP

PDB CCD ID: 6UF
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N3 O S
InChI: InChI=1S/C20H17N3OS/c24-20(22-13-16-7-3-4-10-21-16)14-23-17-8-2-1-6-15(17)12-18(23)19-9-5-11-25-19/h1-12H,13-14H2,(H,22,24)
InChIKey: HTRIQCMSXMSDKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4
OpenEye OEToolkits 2.0.5c1ccc2c(c1)cc(n2CC(=O)NCc3ccccn3)c4cccs4
Name:~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide
ChEMBL: CHEMBL4085721
ZINC: ZINC000021528217
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).