SEQ2FUN

BioLiP

PDB CCD ID: PC0
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F N4 O S
InChI: InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
InChIKey: QOVMZMFNTIUFLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C
CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(C)cn2)c1F
ACDLabs 10.04S=C(Nc1ncc(cc1)C)NCCc2nccc(OCC)c2F
Name:1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA
DrugBank: DB08372
ZINC: ZINC000018422318
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).