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BioLiP

PDB CCD ID: 42Q
Number of entries in BioLiP: 1
Chemical formula: C21 H15 F4 N5 O2
InChI: InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c(F)c3)c12
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc2ncnc3c2n(cc3)C)cc4F
OpenEye OEToolkits 1.7.2Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C(F)(F)F
Name:1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL1254007
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)(download the PDF file).
  • 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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