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BioLiP

PDB CCD ID: SOZ
Number of entries in BioLiP: 1
Chemical formula: C19 H13 F5 N6
InChI: InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
InChIKey: TWLWOOPCEXYVBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc2ccc(F)cc2n1c3nc(N)c(F)c(Nc4ccc(cc4)C(F)(F)F)n3
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2n1c3nc(c(c(n3)Nc4ccc(cc4)C(F)(F)F)F)N)F
Name:5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
ChEMBL: CHEMBL4594353
DrugBank: DB18080
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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