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BioLiP

PDB CCD ID: LIF
Number of entries in BioLiP: 1
Chemical formula: C27 H19 F4 N5 O3
InChI: InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
InChIKey: FGZIONRFHVNRJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(c3c(ncnc3o2)N)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc5ccc(c2c4c(ncnc4oc2c3ccc(OC)cc3)N)cc5
CACTVS 3.341COc1ccc(cc1)c2oc3ncnc(N)c3c2c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4
Name:N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA;
N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
ChEMBL: CHEMBL194911
DrugBank: DB04727
ZINC: ZINC000003988862
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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