data_FE6 # _chem_comp.id FE6 _chem_comp.name "1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Br Cl F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-03 _chem_comp.pdbx_modified_date 2020-07-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 356.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FE6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7C05 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal FE6 C10 C1 C 0 1 N N N 75.981 7.993 22.529 -0.302 1.203 1.924 C10 FE6 1 FE6 C13 C2 C 0 1 Y N N 75.962 4.313 21.654 2.904 1.162 -0.076 C13 FE6 2 FE6 C15 C3 C 0 1 Y N N 78.229 5.102 21.678 2.473 -1.056 0.720 C15 FE6 3 FE6 C01 C4 C 0 1 Y N N 77.705 9.287 26.873 -4.135 -0.338 -0.695 C01 FE6 4 FE6 N02 N1 N 0 1 Y N N 78.777 9.929 26.350 -4.176 -1.540 -0.147 N02 FE6 5 FE6 C03 C5 C 0 1 Y N N 79.007 10.007 25.033 -3.305 -1.898 0.790 C03 FE6 6 FE6 N04 N2 N 0 1 Y N N 78.184 9.448 24.167 -2.359 -1.085 1.227 N04 FE6 7 FE6 C05 C6 C 0 1 Y N N 77.067 8.772 24.586 -2.244 0.144 0.732 C05 FE6 8 FE6 C06 C7 C 0 1 Y N N 76.789 8.669 25.968 -3.148 0.558 -0.270 C06 FE6 9 FE6 N07 N3 N 0 1 Y N N 76.066 8.117 23.941 -1.405 1.193 0.960 N07 FE6 10 FE6 N08 N4 N 0 1 Y N N 75.207 7.623 24.790 -1.763 2.260 0.128 N08 FE6 11 FE6 C09 C8 C 0 1 Y N N 75.557 7.905 26.049 -2.783 1.927 -0.612 C09 FE6 12 FE6 C11 C9 C 0 1 Y N N 76.438 6.605 22.161 0.957 0.720 1.252 C11 FE6 13 FE6 C12 C10 C 0 1 Y N N 75.521 5.582 21.987 1.747 1.607 0.541 C12 FE6 14 FE6 C14 C11 C 0 1 Y N N 77.316 4.076 21.500 3.266 -0.169 0.014 C14 FE6 15 FE6 C16 C12 C 0 1 Y N N 77.789 6.367 22.012 1.318 -0.612 1.336 C16 FE6 16 FE6 BR1 BR1 BR 0 0 N N N 77.934 2.331 21.040 4.845 -0.778 -0.830 BR1 FE6 17 FE6 F1 F1 F 0 1 N N N 74.211 5.817 22.138 1.389 2.907 0.449 F1 FE6 18 FE6 N19 N5 N 0 1 N N N 80.144 10.694 24.542 -3.393 -3.169 1.330 N19 FE6 19 FE6 CL1 CL1 CL 0 0 N N N 77.443 9.210 28.593 -5.278 0.118 -1.920 CL1 FE6 20 FE6 H101 H1 H 0 0 N N N 76.629 8.740 22.048 -0.151 2.218 2.293 H101 FE6 21 FE6 H102 H2 H 0 0 N N N 74.942 8.144 22.202 -0.544 0.546 2.759 H102 FE6 22 FE6 H131 H3 H 0 0 N N N 75.252 3.511 21.515 3.520 1.854 -0.631 H131 FE6 23 FE6 H151 H4 H 0 0 N N N 79.285 4.912 21.556 2.753 -2.097 0.785 H151 FE6 24 FE6 H091 H5 H 0 0 N N N 75.029 7.621 26.947 -3.268 2.552 -1.346 H091 FE6 25 FE6 H161 H6 H 0 0 N N N 78.500 7.167 22.156 0.697 -1.306 1.884 H161 FE6 26 FE6 H191 H7 H 0 0 N N N 80.155 10.650 23.543 -4.081 -3.780 1.023 H191 FE6 27 FE6 H192 H8 H 0 0 N N N 80.107 11.650 24.833 -2.767 -3.450 2.016 H192 FE6 28 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal FE6 BR1 C14 SING N N 1 FE6 C14 C13 DOUB Y N 2 FE6 C14 C15 SING Y N 3 FE6 C13 C12 SING Y N 4 FE6 C15 C16 DOUB Y N 5 FE6 C12 F1 SING N N 6 FE6 C12 C11 DOUB Y N 7 FE6 C16 C11 SING Y N 8 FE6 C11 C10 SING N N 9 FE6 C10 N07 SING N N 10 FE6 N07 C05 SING Y N 11 FE6 N07 N08 SING Y N 12 FE6 N04 C05 DOUB Y N 13 FE6 N04 C03 SING Y N 14 FE6 N19 C03 SING N N 15 FE6 C05 C06 SING Y N 16 FE6 N08 C09 DOUB Y N 17 FE6 C03 N02 DOUB Y N 18 FE6 C06 C09 SING Y N 19 FE6 C06 C01 DOUB Y N 20 FE6 N02 C01 SING Y N 21 FE6 C01 CL1 SING N N 22 FE6 C10 H101 SING N N 23 FE6 C10 H102 SING N N 24 FE6 C13 H131 SING N N 25 FE6 C15 H151 SING N N 26 FE6 C09 H091 SING N N 27 FE6 C16 H161 SING N N 28 FE6 N19 H191 SING N N 29 FE6 N19 H192 SING N N 30 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor FE6 InChI InChI 1.03 "InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)" FE6 InChIKey InChI 1.03 UKBISIPKUKNJKU-UHFFFAOYSA-N FE6 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1" FE6 SMILES CACTVS 3.385 "Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1" FE6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)F)Cn2c3c(cn2)c(nc(n3)N)Cl" FE6 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)F)Cn2c3c(cn2)c(nc(n3)N)Cl" # _pdbx_chem_comp_identifier.comp_id FE6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FE6 "Create component" 2020-05-03 PDBJ FE6 "Initial release" 2020-07-08 RCSB ##