data_4WG # _chem_comp.id 4WG _chem_comp.name "2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-11 _chem_comp.pdbx_modified_date 2016-04-29 _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 474.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WG _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 5BYY _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 4WG C1 C1 C 0 1 N N N 3.036 -49.594 -11.505 3.585 3.934 0.480 C1 4WG 1 4WG C2 C2 C 0 1 Y N N 4.235 -48.494 -9.711 2.576 1.804 0.159 C2 4WG 2 4WG C3 C3 C 0 1 Y N N 4.308 -49.426 -8.688 3.847 1.258 0.206 C3 4WG 3 4WG C4 C4 C 0 1 Y N N 4.410 -49.010 -7.354 4.017 -0.114 0.071 C4 4WG 4 4WG C5 C5 C 0 1 Y N N 4.458 -47.645 -7.081 2.914 -0.937 -0.111 C5 4WG 5 4WG C6 C6 C 0 1 Y N N 4.409 -46.711 -8.095 1.644 -0.393 -0.159 C6 4WG 6 4WG C7 C7 C 0 1 Y N N 4.303 -47.111 -9.425 1.470 0.977 -0.024 C7 4WG 7 4WG C8 C8 C 0 1 Y N N 3.759 -44.885 -10.506 -0.919 0.752 0.261 C8 4WG 8 4WG C11 C9 C 0 1 Y N N 2.806 -43.180 -9.286 -3.210 0.534 0.409 C11 4WG 9 4WG C12 C10 C 0 1 Y N N 3.101 -41.619 -7.451 -5.321 0.408 -0.712 C12 4WG 10 4WG C15 C11 C 0 1 Y N N 4.635 -39.561 -6.382 -6.898 -0.922 -2.567 C15 4WG 11 4WG C16 C12 C 0 1 Y N N 3.952 -39.360 -7.571 -6.470 -1.589 -1.439 C16 4WG 12 4WG C17 C13 C 0 1 Y N N 3.178 -40.382 -8.124 -5.687 -0.928 -0.488 C17 4WG 13 4WG C18 C14 C 0 1 N N N 2.479 -40.036 -9.407 -5.294 -1.624 0.742 C18 4WG 14 4WG C19 C15 C 0 1 N N N 1.607 -40.532 -11.675 -3.962 -2.279 2.597 C19 4WG 15 4WG C21 C16 C 0 1 N N N 3.727 -51.189 -6.288 5.253 -2.126 -0.044 C21 4WG 16 4WG C23 C17 C 0 1 N N N 4.213 -51.358 -3.831 7.610 -2.095 -0.868 C23 4WG 17 4WG C24 C18 C 0 1 N N N 4.943 -50.037 -3.909 7.606 -0.572 -0.709 C24 4WG 18 4WG O1 O1 O 0 1 N N N 2.017 -38.915 -9.559 -6.115 -2.370 1.240 O1 4WG 19 4WG N4 N1 N 0 1 N N N 2.313 -40.988 -10.477 -4.127 -1.513 1.359 N4 4WG 20 4WG C10 C19 C 0 1 Y N N 2.795 -42.328 -10.443 -3.040 -0.740 0.950 C10 4WG 21 4WG C9 C20 C 0 1 Y N N 3.326 -42.937 -11.589 -1.750 -1.231 1.092 C9 4WG 22 4WG N1 N2 N 0 1 Y N N 3.806 -44.188 -11.652 -0.725 -0.467 0.740 N1 4WG 23 4WG C14 C21 C 0 1 Y N N 4.557 -40.772 -5.731 -6.556 0.405 -2.768 C14 4WG 24 4WG C13 C22 C 0 1 Y N N 3.797 -41.804 -6.256 -5.770 1.069 -1.846 C13 4WG 25 4WG N3 N3 N 0 1 N N N 2.280 -42.678 -8.037 -4.474 1.056 0.182 N3 4WG 26 4WG C20 C23 C 0 1 N N N 1.652 -43.649 -7.138 -4.912 2.271 0.874 C20 4WG 27 4WG N2 N4 N 0 1 Y N N 3.275 -44.433 -9.336 -2.135 1.252 0.097 N2 4WG 28 4WG N N5 N 0 1 N N N 4.226 -46.168 -10.469 0.181 1.529 -0.072 N 4WG 29 4WG O O2 O 0 1 N N N 4.152 -48.833 -11.035 2.406 3.147 0.296 O 4WG 30 4WG C C24 C 0 1 N N N 3.230 -49.814 -12.950 3.197 5.408 0.615 C 4WG 31 4WG N5 N6 N 0 1 N N N 4.478 -49.929 -6.313 5.302 -0.667 0.118 N5 4WG 32 4WG C25 C25 C 0 1 N N N 5.535 -49.838 -5.300 6.178 -0.050 -0.886 C25 4WG 33 4WG O2 O3 O 0 1 N N N 3.647 -51.527 -2.531 8.930 -2.595 -0.647 O2 4WG 34 4WG C22 C26 C 0 1 N N N 3.139 -51.426 -4.894 6.653 -2.710 0.157 C22 4WG 35 4WG H1 H1 H 0 1 N N N 2.102 -49.039 -11.331 4.101 3.609 1.384 H1 4WG 36 4WG H2 H2 H 0 1 N N N 2.992 -50.560 -10.980 4.243 3.808 -0.379 H2 4WG 37 4WG H3 H3 H 0 1 N N N 4.286 -50.480 -8.921 4.706 1.897 0.347 H3 4WG 38 4WG H4 H4 H 0 1 N N N 4.535 -47.312 -6.057 3.047 -2.003 -0.216 H4 4WG 39 4WG H5 H5 H 0 1 N N N 4.453 -45.659 -7.855 0.787 -1.034 -0.301 H5 4WG 40 4WG H6 H6 H 0 1 N N N 5.232 -38.764 -5.964 -7.503 -1.436 -3.298 H6 4WG 41 4WG H7 H7 H 0 1 N N N 4.019 -38.406 -8.073 -6.741 -2.624 -1.290 H7 4WG 42 4WG H8 H8 H 0 1 N N N 1.302 -39.483 -11.544 -4.282 -1.673 3.445 H8 4WG 43 4WG H9 H9 H 0 1 N N N 2.273 -40.614 -12.547 -4.567 -3.184 2.548 H9 4WG 44 4WG H10 H10 H 0 1 N N N 0.715 -41.156 -11.835 -2.913 -2.549 2.720 H10 4WG 45 4WG H11 H11 H 0 1 N N N 2.910 -51.140 -7.023 4.572 -2.551 0.693 H11 4WG 46 4WG H12 H12 H 0 1 N N N 4.402 -52.019 -6.544 4.899 -2.368 -1.047 H12 4WG 47 4WG H13 H13 H 0 1 N N N 4.937 -52.164 -4.021 7.284 -2.358 -1.874 H13 4WG 48 4WG H14 H14 H 0 1 N N N 5.753 -50.026 -3.165 7.969 -0.309 0.284 H14 4WG 49 4WG H15 H15 H 0 1 N N N 4.238 -49.220 -3.695 8.253 -0.126 -1.464 H15 4WG 50 4WG H16 H16 H 0 1 N N N 3.351 -42.351 -12.496 -1.582 -2.224 1.484 H16 4WG 51 4WG H17 H17 H 0 1 N N N 5.092 -40.918 -4.804 -6.904 0.923 -3.650 H17 4WG 52 4WG H18 H18 H 0 1 N N N 3.743 -42.752 -5.741 -5.505 2.103 -2.008 H18 4WG 53 4WG H19 H19 H 0 1 N N N 1.298 -43.135 -6.232 -4.115 2.625 1.527 H19 4WG 54 4WG H20 H20 H 0 1 N N N 0.800 -44.122 -7.647 -5.150 3.041 0.140 H20 4WG 55 4WG H21 H21 H 0 1 N N N 2.386 -44.419 -6.860 -5.798 2.050 1.470 H21 4WG 56 4WG H22 H22 H 0 1 N N N 4.578 -46.499 -11.344 0.059 2.453 -0.338 H22 4WG 57 4WG H23 H23 H 0 1 N N N 2.388 -50.398 -13.349 4.096 6.008 0.755 H23 4WG 58 4WG H24 H24 H 0 1 N N N 3.279 -48.843 -13.465 2.681 5.732 -0.289 H24 4WG 59 4WG H25 H25 H 0 1 N N N 4.168 -50.364 -13.114 2.539 5.533 1.474 H25 4WG 60 4WG H26 H26 H 0 1 N N N 6.289 -50.616 -5.490 6.169 1.033 -0.759 H26 4WG 61 4WG H27 H27 H 0 1 N N N 6.009 -48.847 -5.356 5.820 -0.302 -1.884 H27 4WG 62 4WG H28 H28 H 0 1 N N N 4.335 -51.482 -1.877 9.007 -3.555 -0.730 H28 4WG 63 4WG H29 H29 H 0 1 N N N 2.381 -50.656 -4.688 7.001 -2.480 1.164 H29 4WG 64 4WG H30 H30 H 0 1 N N N 2.669 -52.420 -4.867 6.619 -3.791 0.021 H30 4WG 65 # # 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 4WG C C1 SING N N 1 4WG C19 N4 SING N N 2 4WG N1 C9 DOUB Y N 3 4WG N1 C8 SING Y N 4 4WG C9 C10 SING Y N 5 4WG C1 O SING N N 6 4WG O C2 SING N N 7 4WG C8 N SING N N 8 4WG C8 N2 DOUB Y N 9 4WG N4 C10 SING N N 10 4WG N4 C18 SING N N 11 4WG N C7 SING N N 12 4WG C10 C11 DOUB Y N 13 4WG C2 C7 DOUB Y N 14 4WG C2 C3 SING Y N 15 4WG O1 C18 DOUB N N 16 4WG C7 C6 SING Y N 17 4WG C18 C17 SING N N 18 4WG N2 C11 SING Y N 19 4WG C11 N3 SING N N 20 4WG C3 C4 DOUB Y N 21 4WG C17 C16 DOUB Y N 22 4WG C17 C12 SING Y N 23 4WG C6 C5 DOUB Y N 24 4WG N3 C12 SING N N 25 4WG N3 C20 SING N N 26 4WG C16 C15 SING Y N 27 4WG C12 C13 DOUB Y N 28 4WG C4 C5 SING Y N 29 4WG C4 N5 SING N N 30 4WG C15 C14 DOUB Y N 31 4WG N5 C21 SING N N 32 4WG N5 C25 SING N N 33 4WG C21 C22 SING N N 34 4WG C13 C14 SING Y N 35 4WG C25 C24 SING N N 36 4WG C22 C23 SING N N 37 4WG C24 C23 SING N N 38 4WG C23 O2 SING N N 39 4WG C1 H1 SING N N 40 4WG C1 H2 SING N N 41 4WG C3 H3 SING N N 42 4WG C5 H4 SING N N 43 4WG C6 H5 SING N N 44 4WG C15 H6 SING N N 45 4WG C16 H7 SING N N 46 4WG C19 H8 SING N N 47 4WG C19 H9 SING N N 48 4WG C19 H10 SING N N 49 4WG C21 H11 SING N N 50 4WG C21 H12 SING N N 51 4WG C23 H13 SING N N 52 4WG C24 H14 SING N N 53 4WG C24 H15 SING N N 54 4WG C9 H16 SING N N 55 4WG C14 H17 SING N N 56 4WG C13 H18 SING N N 57 4WG C20 H19 SING N N 58 4WG C20 H20 SING N N 59 4WG C20 H21 SING N N 60 4WG N H22 SING N N 61 4WG C H23 SING N N 62 4WG C H24 SING N N 63 4WG C H25 SING N N 64 4WG C25 H26 SING N N 65 4WG C25 H27 SING N N 66 4WG O2 H28 SING N N 67 4WG C22 H29 SING N N 68 4WG C22 H30 SING N N 69 # # 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 4WG SMILES ACDLabs 12.01 "C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C" 4WG InChI InChI 1.03 "InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)" 4WG InChIKey InChI 1.03 QAPAJIZPZGWAND-UHFFFAOYSA-N 4WG SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5" 4WG SMILES CACTVS 3.385 "CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5" 4WG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O" 4WG SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O" # # 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 4WG "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one" 4WG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2-ethoxy-4-(4-oxidanylpiperidin-1-yl)phenyl]amino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WG "Create component" 2015-06-11 EBI 4WG "Initial release" 2016-05-04 RCSB ##