SEQ2FUN

BioLiP

PDB CCD ID: A1BX0
Number of entries in BioLiP: 1
Chemical formula: C10 H10 N4 O S
InChI: InChI=1S/C10H10N4OS/c1-2-7-6-16-9(13-7)5-11-10(15)8-3-4-12-14-8/h2-4,6H,1,5H2,(H,11,15)(H,12,14)
InChIKey: MBNCIXDMIHHDPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C=Cc1csc(CNC(=O)c2cc[nH]n2)n1
OpenEye OEToolkits 3.1.0.0C=Cc1csc(n1)CNC(=O)c2cc[nH]n2
ACDLabs 14.52O=C(NCc1nc(cs1)C=C)c1cc[NH]n1
Name:N-[(4-ethenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-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).