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BioLiP

PDB CCD ID: FTC
Number of entries in BioLiP: 2
Chemical formula: C15 H16 Cl F N4 O S
InChI: InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
InChIKey: VEBKSFPYWMOUBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F
ACDLabs 10.04S=C(Nc1ncc(Cl)cc1)NCCc2nccc(OCC)c2F
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl
Name:N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
DrugBank: DB07797
ZINC: ZINC000003873315
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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