SEQ2FUN

BioLiP

PDB CCD ID: K65
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3 O S
InChI: InChI=1S/C14H13N3OS/c1-2-13(18)17-11-6-4-3-5-10(11)9-7-12(14(15)16)19-8-9/h2-8H,1H2,(H3,15,16)(H,17,18)
InChIKey: FAZZESJAJBOANK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1scc(c1)c2ccccc2NC(=O)C=C
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1ccccc1c2cc(sc2)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2ccccc2NC(=O)C=C)/N
Name:~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide
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).