SEQ2FUN

BioLiP

PDB CCD ID: A1JGB
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N2 O S
InChI: InChI=1S/C21H20N2OS/c24-21(11-16-5-3-9-22-14-16)23(15-20-8-4-10-25-20)19-12-17-6-1-2-7-18(17)13-19/h1-10,14,19H,11-13,15H2
InChIKey: FYMHTTNRRYHYMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)N(Cc3cccs3)C(=O)Cc4cccnc4
CACTVS 3.385O=C(Cc1cccnc1)N(Cc2sccc2)C3Cc4ccccc4C3
Name:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-2-pyridin-3-yl-~{N}-(thiophen-2-ylmethyl)ethanamide
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).