SEQ2FUN

BioLiP

PDB CCD ID: FPT
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F N5 O S
InChI: InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
InChIKey: PQSCCWFMTRVFDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N
ACDLabs 10.04S=C(Nc1ncc(C#N)cc1)NCCc2nccc(OCC)c2F
CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F
Name:N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA
DrugBank: DB07781
ZINC: ZINC000003873317
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).