SEQ2FUN

BioLiP

PDB CCD ID: 4GG
Number of entries in BioLiP: 3
Chemical formula: C15 H19 N3 O S
InChI: InChI=1S/C15H19N3OS/c1-3-20-12-15(19)17(2)10-13-9-16-18(11-13)14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3
InChIKey: PWEWVWHEVCEXNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CSCC)N(C)Cc1cn(nc1)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCSCC(=O)N(C)Cc1cnn(c1)c2ccccc2
Name:2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
ZINC: ZINC000584905011
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).