SEQ2FUN

BioLiP

PDB CCD ID: K6B
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N4 S
InChI: InChI=1S/C14H12N4S/c15-12-6-2-5-10(18-12)9-4-1-3-8-7-11(14(16)17)19-13(8)9/h1-7H,(H2,15,18)(H3,16,17)
InChIKey: WHHUOSQZAXTKQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)c3cccc(n3)N)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc2cccc(c2s1)c3cccc(n3)N)\N
CACTVS 3.385NC(=N)c1sc2c(cccc2c3cccc(N)n3)c1
Name:7-(6-azanylpyridin-2-yl)-1-benzothiophene-2-carboximidamide
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).