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BioLiP

PDB CCD ID: T6E
Number of entries in BioLiP: 1
Chemical formula: C20 H13 F4 N5 O S
InChI: InChI=1S/C20H13F4N5OS/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKey: PTVPBWWDGZSEAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(ccc4F)C(F)(F)F
CACTVS 3.385Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
ACDLabs 12.01FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)cc4
Name:1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL1998585
ZINC: ZINC000003988861
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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