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BioLiP Library

PDB CCD ID: AK8
Number of entries in BioLiP: 2
Chemical formula: C25 H21 F3 N6 O2
InChI: InChI=1S/C25H21F3N6O2/c1-15-13-18(33-24(35)32-17-6-3-5-16(14-17)25(26,27)28)8-9-21(15)36-22-19(7-4-11-30-22)20-10-12-31-23(29-2)34-20/h3-14H,1-2H3,(H,29,31,34)(H2,32,33,35)
InChIKey: INFGJUQNPPGDNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(Oc3ncccc3c2nc(ncc2)NC)c(c4)C
OpenEye OEToolkits 1.5.0Cc1cc(ccc1Oc2c(cccn2)c3ccnc(n3)NC)NC(=O)Nc4cccc(c4)C(F)(F)F
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3C
Name:1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
ChEMBL: CHEMBL468612
ZINC: ZINC000039187994
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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