data_2W3 # _chem_comp.id 2W3 _chem_comp.name "2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl2 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-03 _chem_comp.pdbx_modified_date 2014-03-07 _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 545.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2W3 _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 4NAU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 2W3 C1 C1 C 0 1 N N N -11.489 -44.025 31.908 -3.158 5.011 -2.858 C1 2W3 1 2W3 C2 C2 C 0 1 N N N -12.570 -44.077 30.795 -2.766 3.572 -3.198 C2 2W3 2 2W3 C3 C3 C 0 1 Y N N -13.880 -43.396 31.141 -2.567 2.790 -1.925 C3 2W3 3 2W3 N6 N6 N 0 1 Y N N -16.181 -42.238 31.908 -2.180 1.425 0.368 N6 2W3 4 2W3 C7 C7 C 0 1 Y N N -15.417 -42.869 32.798 -1.541 2.546 0.118 C7 2W3 5 2W3 C9 C9 C 0 1 N N S -15.826 -42.949 34.282 -0.574 3.081 1.143 C9 2W3 6 2W3 C11 C11 C 0 1 N N N -15.326 -41.705 35.055 -1.316 3.347 2.454 C11 2W3 7 2W3 C12 C12 C 0 1 N N N -15.824 -41.676 36.513 -0.334 3.890 3.495 C12 2W3 8 2W3 C13 C13 C 0 1 N N N -17.345 -41.901 36.675 0.774 2.862 3.736 C13 2W3 9 2W3 C14 C14 C 0 1 N N N -17.754 -43.202 35.972 1.516 2.596 2.424 C14 2W3 10 2W3 C15 C15 C 0 1 N N S -17.362 -43.031 34.491 0.534 2.053 1.384 C15 2W3 11 2W3 C20 C20 C 0 1 N N N -19.809 -44.659 32.144 2.999 0.659 -1.192 C20 2W3 12 2W3 C21 C21 C 0 1 Y N N -19.038 -45.260 30.994 4.090 -0.353 -0.955 C21 2W3 13 2W3 C22 C22 C 0 1 Y N N -18.051 -44.608 30.227 3.825 -1.701 -1.100 C22 2W3 14 2W3 C24 C24 C 0 1 Y N N -17.838 -46.632 28.937 6.092 -2.211 -0.522 C24 2W3 15 2W3 C32 C32 C 0 1 N N N -17.313 -39.669 28.096 -4.156 -2.147 1.224 C32 2W3 16 2W3 C34 C34 C 0 1 N N N -18.728 -39.913 28.234 -5.071 -2.667 0.271 C34 2W3 17 2W3 C35 C35 C 0 1 N N N -19.106 -40.935 29.153 -5.268 -1.952 -0.920 C35 2W3 18 2W3 C4 C4 C 0 1 Y N N -14.654 -42.747 30.153 -3.261 1.609 -1.710 C4 2W3 19 2W3 C5 C5 C 0 1 Y N N -15.867 -42.150 30.586 -3.042 0.922 -0.514 C5 2W3 20 2W3 N8 N8 N 0 1 Y N N -14.276 -43.426 32.415 -1.724 3.220 -1.001 N8 2W3 21 2W3 C17 C17 C 0 1 N N N -18.028 -44.122 33.701 1.265 1.791 0.092 C17 2W3 22 2W3 O18 O18 O 0 1 N N N -17.648 -45.284 33.765 0.933 2.369 -0.921 O18 2W3 23 2W3 N19 N19 N 0 1 N N N -19.055 -43.708 32.938 2.288 0.914 0.063 N19 2W3 24 2W3 C23 C23 C 0 1 Y N N -17.423 -45.298 29.172 4.825 -2.631 -0.884 C23 2W3 25 2W3 C25 C25 C 0 1 Y N N -18.790 -47.244 29.713 6.359 -0.860 -0.381 C25 2W3 26 2W3 C26 C26 C 0 1 Y N N -19.404 -46.570 30.741 5.358 0.069 -0.599 C26 2W3 27 2W3 CL7 CL7 CL 0 0 N N N -19.140 -48.907 29.324 7.949 -0.331 0.073 CL7 2W3 28 2W3 CL8 CL8 CL 0 0 N N N -17.287 -47.740 27.714 7.349 -3.378 -0.249 CL8 2W3 29 2W3 C29 C29 C 0 1 N N N -16.845 -41.392 29.711 -3.756 -0.346 -0.232 C29 2W3 30 2W3 N30 N30 N 0 1 N N N -16.419 -40.420 28.839 -3.519 -0.990 0.942 N30 2W3 31 2W3 O33 O33 O 0 1 N N N -16.879 -38.791 27.322 -3.955 -2.728 2.276 O33 2W3 32 2W3 N36 N36 N 0 1 N N N -18.157 -41.614 29.849 -4.600 -0.816 -1.124 N36 2W3 33 2W3 O37 O37 O 0 1 N N N -20.424 -41.230 29.358 -6.129 -2.411 -1.854 O37 2W3 34 2W3 C38 C38 C 0 1 N N N -19.751 -39.142 27.446 -5.791 -3.920 0.524 C38 2W3 35 2W3 O39 O39 O 0 1 N N N -19.897 -37.925 27.657 -6.648 -4.297 -0.253 O39 2W3 36 2W3 N40 N40 N 0 1 N N N -20.539 -39.744 26.481 -5.503 -4.653 1.618 N40 2W3 37 2W3 H1 H1 H 0 1 N N N -10.582 -44.543 31.563 -4.085 5.008 -2.284 H1 2W3 38 2W3 H2 H2 H 0 1 N N N -11.248 -42.976 32.136 -2.367 5.473 -2.268 H2 2W3 39 2W3 H3 H3 H 0 1 N N N -11.871 -44.519 32.814 -3.303 5.576 -3.779 H3 2W3 40 2W3 H4 H4 H 0 1 N N N -12.782 -45.134 30.575 -3.557 3.109 -3.788 H4 2W3 41 2W3 H5 H5 H 0 1 N N N -12.159 -43.591 29.898 -1.839 3.574 -3.772 H5 2W3 42 2W3 H6 H6 H 0 1 N N N -15.366 -43.844 34.725 -0.135 4.010 0.779 H6 2W3 43 2W3 H7 H7 H 0 1 N N N -14.226 -41.710 35.058 -2.105 4.079 2.283 H7 2W3 44 2W3 H8 H8 H 0 1 N N N -15.687 -40.802 34.541 -1.755 2.418 2.819 H8 2W3 45 2W3 H9 H9 H 0 1 N N N -15.299 -42.465 37.071 0.105 4.819 3.131 H9 2W3 46 2W3 H10 H10 H 0 1 N N N -15.574 -40.694 36.942 -0.863 4.080 4.429 H10 2W3 47 2W3 H11 H11 H 0 1 N N N -17.889 -41.057 36.227 1.473 3.249 4.477 H11 2W3 48 2W3 H12 H12 H 0 1 N N N -17.592 -41.970 37.745 0.335 1.934 4.100 H12 2W3 49 2W3 H13 H13 H 0 1 N N N -18.839 -43.360 36.064 1.955 3.525 2.060 H13 2W3 50 2W3 H14 H14 H 0 1 N N N -17.220 -44.057 36.412 2.305 1.864 2.596 H14 2W3 51 2W3 H15 H15 H 0 1 N N N -17.784 -42.073 34.154 0.095 1.125 1.748 H15 2W3 52 2W3 H16 H16 H 0 1 N N N -20.691 -44.144 31.735 3.438 1.588 -1.557 H16 2W3 53 2W3 H17 H17 H 0 1 N N N -20.135 -45.476 32.804 2.300 0.273 -1.934 H17 2W3 54 2W3 H18 H18 H 0 1 N N N -17.778 -43.586 30.447 2.835 -2.029 -1.383 H18 2W3 55 2W3 H20 H20 H 0 1 N N N -14.339 -42.707 29.121 -3.953 1.231 -2.448 H20 2W3 56 2W3 H21 H21 H 0 1 N N N -19.300 -42.739 32.918 2.554 0.452 0.873 H21 2W3 57 2W3 H22 H22 H 0 1 N N N -16.659 -44.831 28.569 4.617 -3.684 -0.997 H22 2W3 58 2W3 H23 H23 H 0 1 N N N -20.160 -47.055 31.341 5.565 1.123 -0.489 H23 2W3 59 2W3 H24 H24 H 0 1 N N N -15.439 -40.251 28.739 -2.891 -0.617 1.580 H24 2W3 60 2W3 H25 H25 H 0 1 N N N -21.207 -39.202 25.972 -5.926 -5.516 1.748 H25 2W3 61 2W3 H26 H26 H 0 1 N N N -20.440 -40.721 26.293 -4.873 -4.317 2.275 H26 2W3 62 2W3 H19 H19 H 0 1 N N N -20.497 -41.920 30.007 -6.195 -1.849 -2.638 H19 2W3 63 # 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 2W3 N40 C38 SING N N 1 2W3 O33 C32 DOUB N N 2 2W3 C38 O39 DOUB N N 3 2W3 C38 C34 SING N N 4 2W3 CL8 C24 SING N N 5 2W3 C32 C34 SING N N 6 2W3 C32 N30 SING N N 7 2W3 C34 C35 DOUB N N 8 2W3 N30 C29 SING N N 9 2W3 C24 C23 DOUB Y N 10 2W3 C24 C25 SING Y N 11 2W3 C35 O37 SING N N 12 2W3 C35 N36 SING N N 13 2W3 C23 C22 SING Y N 14 2W3 CL7 C25 SING N N 15 2W3 C29 N36 DOUB N N 16 2W3 C29 C5 SING N N 17 2W3 C25 C26 DOUB Y N 18 2W3 C4 C5 DOUB Y N 19 2W3 C4 C3 SING Y N 20 2W3 C22 C21 DOUB Y N 21 2W3 C5 N6 SING Y N 22 2W3 C26 C21 SING Y N 23 2W3 C2 C3 SING N N 24 2W3 C2 C1 SING N N 25 2W3 C21 C20 SING N N 26 2W3 C3 N8 DOUB Y N 27 2W3 N6 C7 DOUB Y N 28 2W3 C20 N19 SING N N 29 2W3 N8 C7 SING Y N 30 2W3 C7 C9 SING N N 31 2W3 N19 C17 SING N N 32 2W3 C17 O18 DOUB N N 33 2W3 C17 C15 SING N N 34 2W3 C9 C15 SING N N 35 2W3 C9 C11 SING N N 36 2W3 C15 C14 SING N N 37 2W3 C11 C12 SING N N 38 2W3 C14 C13 SING N N 39 2W3 C12 C13 SING N N 40 2W3 C1 H1 SING N N 41 2W3 C1 H2 SING N N 42 2W3 C1 H3 SING N N 43 2W3 C2 H4 SING N N 44 2W3 C2 H5 SING N N 45 2W3 C9 H6 SING N N 46 2W3 C11 H7 SING N N 47 2W3 C11 H8 SING N N 48 2W3 C12 H9 SING N N 49 2W3 C12 H10 SING N N 50 2W3 C13 H11 SING N N 51 2W3 C13 H12 SING N N 52 2W3 C14 H13 SING N N 53 2W3 C14 H14 SING N N 54 2W3 C15 H15 SING N N 55 2W3 C20 H16 SING N N 56 2W3 C20 H17 SING N N 57 2W3 C22 H18 SING N N 58 2W3 C4 H20 SING N N 59 2W3 N19 H21 SING N N 60 2W3 C23 H22 SING N N 61 2W3 C26 H23 SING N N 62 2W3 N30 H24 SING N N 63 2W3 N40 H25 SING N N 64 2W3 N40 H26 SING N N 65 2W3 O37 H19 SING N N 66 # 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 2W3 InChI InChI 1.03 "InChI=1S/C25H26Cl2N6O4/c1-2-13-10-18(22-32-24(36)19(20(28)34)25(37)33-22)31-21(30-13)14-5-3-4-6-15(14)23(35)29-11-12-7-8-16(26)17(27)9-12/h7-10,14-15H,2-6,11H2,1H3,(H2,28,34)(H,29,35)(H2,32,33,36,37)/t14-,15-/m0/s1" 2W3 InChIKey InChI 1.03 SLGIPMWTTPZXTJ-GJZGRUSLSA-N 2W3 SMILES_CANONICAL CACTVS 3.370 "CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O" 2W3 SMILES CACTVS 3.370 "CCc1cc(nc(n1)[CH]2CCCC[CH]2C(=O)NCc3ccc(Cl)c(Cl)c3)C4=NC(=C(C(N)=O)C(=O)N4)O" 2W3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc(nc(n1)[C@H]2CCCC[C@@H]2C(=O)NCc3ccc(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)O" 2W3 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc(nc(n1)C2CCCCC2C(=O)NCc3ccc(c(c3)Cl)Cl)C4=NC(=C(C(=O)N4)C(=O)N)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 2W3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2W3 "Create component" 2014-03-03 RCSB 2W3 "Initial release" 2014-03-12 RCSB #