SEQ2FUN

BioLiP

PDB CCD ID: K7Q
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N4 O2 S
InChI: InChI=1S/C13H16N4O2S/c1-19-9-3-2-7(13(18)17-5-4-14)8-6-10(12(15)16)20-11(8)9/h2-3,6H,4-5,14H2,1H3,(H3,15,16)(H,17,18)
InChIKey: WRRHKUDSYQSTFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N
OpenEye OEToolkits 2.0.7COc1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN
Name:~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-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).