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BioLiP

PDB CCD ID: FU3
Number of entries in BioLiP: 2
Chemical formula: C21 H22 Cl2 F3 N5 O2
InChI: InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30)
InChIKey: OQTGWGQVJCWDDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CCCOc4cc(Cl)cc(Cl)c4c1nc(nc3c1CN(C(=O)NC2CCC2)C3)N
CACTVS 3.370Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4
OpenEye OEToolkits 1.7.0c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl
Name:2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL1738803
ZINC: ZINC000043197651
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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