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BioLiP

PDB CCD ID: 6EB
Number of entries in BioLiP: 1
Chemical formula: C15 H14 F3 N5 O2
InChI: InChI=1S/C15H14F3N5O2/c1-23-7-10(20-8-23)12-11-9(3-5-19-12)13(24)22-14(21-11)25-6-2-4-15(16,17)18/h3,5,7-8H,2,4,6H2,1H3,(H,21,22,24)
InChIKey: GVIVKUKLHYWHES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23
ACDLabs 12.01c3(OCCCC(F)(F)F)nc(O)c2c(c(c1ncn(C)c1)ncc2)n3
OpenEye OEToolkits 2.0.4Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O
Name:8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
ChEMBL: CHEMBL3787534
ZINC: ZINC000584904707
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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