SEQ2FUN

BioLiP

PDB CCD ID: 1JA
Number of entries in BioLiP: 1
Chemical formula: C8 H10 N2 S
InChI: InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(ccn1)C(S)=N
OpenEye OEToolkits 2.0.7CCc1cc(ccn1)C(=N)S
Name:2-ethylpyridine-4-carboximidothioic acid
ChEMBL: CHEMBL1441
DrugBank: DB00609
ZINC: ZINC000003872520

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).