data_6Z8 # _chem_comp.id 6Z8 _chem_comp.name "8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 Br N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-28 _chem_comp.pdbx_modified_date 2016-09-09 _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 447.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z8 _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 5LLS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6Z8 N1 N1 N 0 1 Y N N -7.784 21.616 2.586 -0.668 0.052 0.543 N1 6Z8 1 6Z8 C4 C1 C 0 1 N N N -8.534 20.418 2.985 0.190 -0.985 1.122 C4 6Z8 2 6Z8 C5 C2 C 0 1 Y N N -6.683 23.057 1.394 -2.424 1.202 -0.193 C5 6Z8 3 6Z8 C6 C3 C 0 1 N N N -7.706 21.310 0.032 -3.037 -0.944 0.725 C6 6Z8 4 6Z8 C13 C4 C 0 1 N N N -7.557 21.376 5.620 1.217 2.675 -1.083 C13 6Z8 5 6Z8 C15 C5 C 0 1 Y N N -8.204 17.917 3.340 1.994 -2.024 -0.269 C15 6Z8 6 6Z8 C17 C6 C 0 1 N N N -6.462 23.217 -0.997 -4.681 0.489 -0.136 C17 6Z8 7 6Z8 C20 C7 C 0 1 N N R -6.180 20.929 6.109 2.699 3.039 -1.197 C20 6Z8 8 6Z8 C21 C8 C 0 1 N N N -5.559 23.342 6.304 2.933 2.609 1.250 C21 6Z8 9 6Z8 C22 C9 C 0 1 Y N N -7.407 16.790 3.451 2.414 -2.885 -1.267 C22 6Z8 10 6Z8 C24 C10 C 0 1 Y N N -5.473 18.156 3.140 0.144 -3.533 -1.664 C24 6Z8 11 6Z8 C26 C11 C 0 1 N N N -5.622 21.998 7.030 3.179 3.626 0.133 C26 6Z8 12 6Z8 C28 C12 C 0 1 Y N N -6.032 16.924 3.380 1.489 -3.639 -1.964 C28 6Z8 13 6Z8 C2 C13 C 0 1 Y N N -7.419 21.937 1.286 -2.049 0.003 0.404 C2 6Z8 14 6Z8 C3 C14 C 0 1 Y N N -7.207 22.570 3.405 -0.266 1.251 0.044 C3 6Z8 15 6Z8 N7 N2 N 0 1 Y N N -6.559 23.476 2.684 -1.317 1.918 -0.389 N7 6Z8 16 6Z8 N8 N3 N 0 1 N N N -7.356 22.580 4.809 1.034 1.698 -0.001 N8 6Z8 17 6Z8 C9 C15 C 0 1 Y N N -7.673 19.181 3.095 0.648 -1.922 0.034 C9 6Z8 18 6Z8 N10 N4 N 0 1 N N N -6.184 23.710 0.277 -3.767 1.424 -0.456 N10 6Z8 19 6Z8 N11 N5 N 0 1 N N N -7.203 22.035 -1.073 -4.329 -0.670 0.447 N11 6Z8 20 6Z8 O12 O1 O 0 1 N N N -8.386 20.308 -0.134 -2.730 -2.001 1.248 O12 6Z8 21 6Z8 C14 C16 C 0 1 N N N -6.896 23.685 5.659 1.444 2.256 1.293 C14 6Z8 22 6Z8 C16 C17 C 0 1 Y N N -6.281 19.270 2.993 -0.276 -2.681 -0.659 C16 6Z8 23 6Z8 C18 C18 C 0 1 N N N -5.414 24.952 0.396 -4.191 2.675 -1.090 C18 6Z8 24 6Z8 C19 C19 C 0 1 N N N -7.448 21.486 -2.414 -5.362 -1.655 0.776 C19 6Z8 25 6Z8 BR BR1 BR 0 0 N N N -10.078 17.687 3.530 3.260 -0.993 0.685 BR 6Z8 26 6Z8 O25 O2 O 0 1 N N N -6.059 23.780 -2.001 -5.854 0.698 -0.379 O25 6Z8 27 6Z8 N27 N6 N 0 1 N N N -6.292 19.622 6.823 3.478 1.834 -1.510 N27 6Z8 28 6Z8 H1 H1 H 0 1 N N N -8.999 20.607 3.964 1.057 -0.520 1.590 H1 6Z8 29 6Z8 H2 H2 H 0 1 N N N -9.318 20.232 2.236 -0.371 -1.544 1.871 H2 6Z8 30 6Z8 H3 H3 H 0 1 N N N -8.207 21.603 6.478 0.638 3.572 -0.864 H3 6Z8 31 6Z8 H4 H4 H 0 1 N N N -8.017 20.583 5.011 0.876 2.243 -2.023 H4 6Z8 32 6Z8 H5 H5 H 0 1 N N N -5.512 20.816 5.242 2.833 3.775 -1.990 H5 6Z8 33 6Z8 H6 H6 H 0 1 N N N -4.786 23.291 5.523 3.514 1.707 1.056 H6 6Z8 34 6Z8 H7 H7 H 0 1 N N N -5.298 24.128 7.027 3.234 3.037 2.206 H7 6Z8 35 6Z8 H8 H8 H 0 1 N N N -7.854 15.817 3.591 3.465 -2.967 -1.502 H8 6Z8 36 6Z8 H9 H9 H 0 1 N N N -4.400 18.255 3.066 -0.579 -4.122 -2.209 H9 6Z8 37 6Z8 H10 H10 H 0 1 N N N -6.272 22.092 7.913 4.245 3.847 0.071 H10 6Z8 38 6Z8 H11 H11 H 0 1 N N N -4.610 21.710 7.349 2.628 4.542 0.347 H11 6Z8 39 6Z8 H12 H12 H 0 1 N N N -5.398 16.060 3.513 1.817 -4.311 -2.743 H12 6Z8 40 6Z8 H13 H13 H 0 1 N N N -6.780 24.590 5.045 1.268 1.521 2.078 H13 6Z8 41 6Z8 H14 H14 H 0 1 N N N -7.641 23.870 6.447 0.864 3.156 1.501 H14 6Z8 42 6Z8 H15 H15 H 0 1 N N N -5.826 20.229 2.795 -1.327 -2.601 -0.423 H15 6Z8 43 6Z8 H16 H16 H 0 1 N N N -5.282 25.202 1.459 -5.273 2.667 -1.222 H16 6Z8 44 6Z8 H17 H17 H 0 1 N N N -4.428 24.819 -0.074 -3.907 3.517 -0.458 H17 6Z8 45 6Z8 H18 H18 H 0 1 N N N -5.953 25.767 -0.108 -3.707 2.772 -2.062 H18 6Z8 46 6Z8 H19 H19 H 0 1 N N N -8.038 20.562 -2.330 -6.337 -1.273 0.476 H19 6Z8 47 6Z8 H20 H20 H 0 1 N N N -8.002 22.222 -3.016 -5.158 -2.586 0.247 H20 6Z8 48 6Z8 H21 H21 H 0 1 N N N -6.487 21.264 -2.900 -5.359 -1.840 1.850 H21 6Z8 49 6Z8 H22 H22 H 0 1 N N N -5.388 19.336 7.140 4.468 2.027 -1.490 H22 6Z8 50 6Z8 H23 H23 H 0 1 N N N -6.904 19.722 7.608 3.244 1.079 -0.883 H23 6Z8 51 # 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 6Z8 C19 N11 SING N N 1 6Z8 O25 C17 DOUB N N 2 6Z8 N11 C17 SING N N 3 6Z8 N11 C6 SING N N 4 6Z8 C17 N10 SING N N 5 6Z8 O12 C6 DOUB N N 6 6Z8 C6 C2 SING N N 7 6Z8 N10 C18 SING N N 8 6Z8 N10 C5 SING N N 9 6Z8 C2 C5 DOUB Y N 10 6Z8 C2 N1 SING Y N 11 6Z8 C5 N7 SING Y N 12 6Z8 N1 C4 SING N N 13 6Z8 N1 C3 SING Y N 14 6Z8 N7 C3 DOUB Y N 15 6Z8 C4 C9 SING N N 16 6Z8 C16 C9 DOUB Y N 17 6Z8 C16 C24 SING Y N 18 6Z8 C9 C15 SING Y N 19 6Z8 C24 C28 DOUB Y N 20 6Z8 C15 C22 DOUB Y N 21 6Z8 C15 BR SING N N 22 6Z8 C28 C22 SING Y N 23 6Z8 C3 N8 SING N N 24 6Z8 N8 C13 SING N N 25 6Z8 N8 C14 SING N N 26 6Z8 C13 C20 SING N N 27 6Z8 C14 C21 SING N N 28 6Z8 C20 N27 SING N N 29 6Z8 C20 C26 SING N N 30 6Z8 C21 C26 SING N N 31 6Z8 C4 H1 SING N N 32 6Z8 C4 H2 SING N N 33 6Z8 C13 H3 SING N N 34 6Z8 C13 H4 SING N N 35 6Z8 C20 H5 SING N N 36 6Z8 C21 H6 SING N N 37 6Z8 C21 H7 SING N N 38 6Z8 C22 H8 SING N N 39 6Z8 C24 H9 SING N N 40 6Z8 C26 H10 SING N N 41 6Z8 C26 H11 SING N N 42 6Z8 C28 H12 SING N N 43 6Z8 C14 H13 SING N N 44 6Z8 C14 H14 SING N N 45 6Z8 C16 H15 SING N N 46 6Z8 C18 H16 SING N N 47 6Z8 C18 H17 SING N N 48 6Z8 C18 H18 SING N N 49 6Z8 C19 H19 SING N N 50 6Z8 C19 H20 SING N N 51 6Z8 C19 H21 SING N N 52 6Z8 N27 H22 SING N N 53 6Z8 N27 H23 SING N N 54 # 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 6Z8 InChI InChI 1.03 "InChI=1S/C19H23BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3/t13-/m1/s1" 6Z8 InChIKey InChI 1.03 CADOMWLQFMIXFQ-CYBMUJFWSA-N 6Z8 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4Br)c2C1=O" 6Z8 SMILES CACTVS 3.385 "CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4Br)c2C1=O" 6Z8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C" 6Z8 SMILES "OpenEye OEToolkits" 2.0.5 "CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6Z8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Z8 "Create component" 2016-07-28 EBI 6Z8 "Initial release" 2016-09-14 RCSB #