data_W2P # _chem_comp.id W2P _chem_comp.name "N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 Cl F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-06 _chem_comp.pdbx_modified_date 2013-01-11 _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 560.998 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W2P _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 3W2P _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 W2P C1 C1 C 0 1 Y N N 146.529 24.750 50.206 0.202 0.743 0.048 C1 W2P 1 W2P C2 C2 C 0 1 Y N N 147.790 25.283 50.375 -0.100 -0.590 0.293 C2 W2P 2 W2P C3 C3 C 0 1 Y N N 148.004 26.642 50.392 0.917 -1.495 0.532 C3 W2P 3 W2P C4 C4 C 0 1 Y N N 146.942 27.494 50.215 2.239 -1.072 0.528 C4 W2P 4 W2P C5 C5 C 0 1 Y N N 145.667 26.973 50.039 2.540 0.260 0.284 C5 W2P 5 W2P C6 C6 C 0 1 Y N N 145.453 25.596 50.033 1.526 1.166 0.045 C6 W2P 6 W2P O7 O7 O 0 1 N N N 147.281 28.844 50.258 3.239 -1.963 0.763 O7 W2P 7 W2P C8 C8 C 0 1 Y N N 146.357 29.814 49.890 4.508 -1.487 0.861 C8 W2P 8 W2P CL9 CL9 CL 0 0 N N N 149.595 27.270 50.637 0.540 -3.162 0.838 CL9 W2P 9 W2P C10 C10 C 0 1 Y N N 146.068 30.819 50.780 4.919 -0.839 2.017 C10 W2P 10 W2P C11 C11 C 0 1 Y N N 145.170 31.804 50.436 6.210 -0.356 2.114 C11 W2P 11 W2P C12 C12 C 0 1 Y N N 144.574 31.781 49.195 7.091 -0.517 1.061 C12 W2P 12 W2P C13 C13 C 0 1 Y N N 144.873 30.773 48.300 6.683 -1.163 -0.093 C13 W2P 13 W2P C14 C14 C 0 1 Y N N 145.773 29.791 48.647 5.396 -1.653 -0.192 C14 W2P 14 W2P C15 C15 C 0 1 N N N 144.240 30.736 46.943 7.648 -1.343 -1.236 C15 W2P 15 W2P F16 F16 F 0 1 N N N 143.902 29.477 46.512 7.549 -0.251 -2.105 F16 W2P 16 W2P F17 F17 F 0 1 N N N 145.085 31.222 45.992 8.952 -1.426 -0.737 F17 W2P 17 W2P F18 F18 F 0 1 N N N 143.105 31.493 46.877 7.337 -2.519 -1.928 F18 W2P 18 W2P N19 N19 N 0 1 Y N N 147.761 20.981 53.479 -0.390 5.545 1.046 N19 W2P 19 W2P C20 C20 C 0 1 Y N N 147.618 22.304 53.481 0.479 4.608 1.354 C20 W2P 20 W2P N21 N21 N 0 1 Y N N 147.230 23.094 52.479 0.342 3.356 0.954 N21 W2P 21 W2P C22 C22 C 0 1 Y N N 146.923 22.550 51.291 -0.695 2.977 0.213 C22 W2P 22 W2P C23 C23 C 0 1 Y N N 147.452 20.426 52.293 -1.463 5.255 0.305 C23 W2P 23 W2P C24 C24 C 0 1 Y N N 147.029 21.174 51.209 -1.650 3.935 -0.143 C24 W2P 24 W2P N25 N25 N 0 1 Y N N 146.825 20.278 50.185 -2.814 3.912 -0.875 N25 W2P 25 W2P C26 C26 C 0 1 Y N N 147.087 18.996 50.602 -3.365 5.160 -0.905 C26 W2P 26 W2P C27 C27 C 0 1 Y N N 147.478 19.053 51.921 -2.596 6.017 -0.210 C27 W2P 27 W2P C28 C28 C 0 1 N N N 146.409 20.623 48.821 -3.378 2.726 -1.524 C28 W2P 28 W2P C29 C29 C 0 1 N N N 145.217 19.855 48.306 -4.101 1.870 -0.483 C29 W2P 29 W2P N30 N30 N 0 1 N N N 144.087 20.348 49.024 -4.665 0.684 -1.133 N30 W2P 30 W2P C31 C31 C 0 1 N N N 143.455 19.526 49.911 -5.351 -0.221 -0.406 C31 W2P 31 W2P C32 C32 C 0 1 N N N 142.315 20.254 50.547 -5.930 -1.441 -1.075 C32 W2P 32 W2P O33 O33 O 0 1 N N N 143.745 18.354 50.145 -5.502 -0.053 0.785 O33 W2P 33 W2P N34 N34 N 0 1 N N N 146.519 23.339 50.201 -0.826 1.660 -0.200 N34 W2P 34 W2P C35 C35 C 0 1 N N N 141.047 19.580 50.064 -6.654 -2.297 -0.034 C35 W2P 35 W2P C36 C36 C 0 1 N N N 140.430 20.294 48.881 -7.242 -3.536 -0.712 C36 W2P 36 W2P N37 N37 N 0 1 N N N 139.155 19.657 48.567 -7.937 -4.358 0.287 N37 W2P 37 W2P C38 C38 C 0 1 N N N 138.075 20.594 48.880 -9.115 -3.658 0.818 C38 W2P 38 W2P C39 C39 C 0 1 N N N 139.145 19.421 47.129 -8.309 -5.665 -0.272 C39 W2P 39 W2P H1 H1 H 0 1 N N N 148.631 24.616 50.497 -1.128 -0.919 0.296 H1 W2P 40 W2P H2 H2 H 0 1 N N N 144.831 27.643 49.905 3.569 0.589 0.282 H2 W2P 41 W2P H3 H3 H 0 1 N N N 144.459 25.197 49.895 1.761 2.202 -0.145 H3 W2P 42 W2P H4 H4 H 0 1 N N N 146.545 30.837 51.749 4.232 -0.712 2.840 H4 W2P 43 W2P H5 H5 H 0 1 N N N 144.934 32.591 51.136 6.531 0.149 3.013 H5 W2P 44 W2P H6 H6 H 0 1 N N N 143.871 32.553 48.921 8.099 -0.139 1.138 H6 W2P 45 W2P H7 H7 H 0 1 N N N 146.019 29.007 47.946 5.077 -2.157 -1.093 H7 W2P 46 W2P H8 H8 H 0 1 N N N 147.845 22.801 54.412 1.338 4.871 1.954 H8 W2P 47 W2P H9 H9 H 0 1 N N N 147.002 18.102 50.002 -4.283 5.420 -1.412 H9 W2P 48 W2P H10 H10 H 0 1 N N N 147.751 18.219 52.550 -2.782 7.071 -0.061 H10 W2P 49 W2P H11 H11 H 0 1 N N N 147.256 20.431 48.147 -4.084 3.035 -2.295 H11 W2P 50 W2P H12 H12 H 0 1 N N N 146.160 21.694 48.801 -2.575 2.145 -1.979 H12 W2P 51 W2P H13 H13 H 0 1 N N N 145.089 20.028 47.227 -3.395 1.561 0.287 H13 W2P 52 W2P H14 H14 H 0 1 N N N 145.347 18.779 48.492 -4.904 2.451 -0.029 H14 W2P 53 W2P H15 H15 H 0 1 N N N 143.763 21.283 48.879 -4.544 0.549 -2.086 H15 W2P 54 W2P H16 H16 H 0 1 N N N 142.386 20.188 51.643 -6.636 -1.132 -1.845 H16 W2P 55 W2P H17 H17 H 0 1 N N N 142.323 21.311 50.242 -5.128 -2.022 -1.529 H17 W2P 56 W2P H18 H18 H 0 1 N N N 146.206 22.873 49.373 -1.630 1.373 -0.660 H18 W2P 57 W2P H19 H19 H 0 1 N N N 140.318 19.566 50.888 -5.948 -2.606 0.737 H19 W2P 58 W2P H20 H20 H 0 1 N N N 141.286 18.548 49.768 -7.457 -1.716 0.421 H20 W2P 59 W2P H21 H21 H 0 1 N N N 141.103 20.224 48.014 -7.949 -3.227 -1.483 H21 W2P 60 W2P H22 H22 H 0 1 N N N 140.264 21.352 49.132 -6.440 -4.117 -1.166 H22 W2P 61 W2P H24 H24 H 0 1 N N N 138.061 20.790 49.962 -9.805 -3.440 0.004 H24 W2P 62 W2P H25 H25 H 0 1 N N N 138.240 21.538 48.339 -9.610 -4.289 1.556 H25 W2P 63 W2P H26 H26 H 0 1 N N N 137.112 20.159 48.573 -8.801 -2.726 1.289 H26 W2P 64 W2P H27 H27 H 0 1 N N N 139.949 18.718 46.867 -8.971 -5.519 -1.126 H27 W2P 65 W2P H28 H28 H 0 1 N N N 138.175 18.994 46.834 -7.411 -6.191 -0.595 H28 W2P 66 W2P H29 H29 H 0 1 N N N 139.303 20.373 46.600 -8.822 -6.253 0.488 H29 W2P 67 # 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 W2P F17 C15 SING N N 1 W2P F16 C15 SING N N 2 W2P F18 C15 SING N N 3 W2P C15 C13 SING N N 4 W2P C39 N37 SING N N 5 W2P C13 C14 DOUB Y N 6 W2P C13 C12 SING Y N 7 W2P C29 C28 SING N N 8 W2P C29 N30 SING N N 9 W2P N37 C38 SING N N 10 W2P N37 C36 SING N N 11 W2P C14 C8 SING Y N 12 W2P C28 N25 SING N N 13 W2P C36 C35 SING N N 14 W2P N30 C31 SING N N 15 W2P C12 C11 DOUB Y N 16 W2P C8 O7 SING N N 17 W2P C8 C10 DOUB Y N 18 W2P C31 O33 DOUB N N 19 W2P C31 C32 SING N N 20 W2P C6 C5 DOUB Y N 21 W2P C6 C1 SING Y N 22 W2P C5 C4 SING Y N 23 W2P C35 C32 SING N N 24 W2P N25 C26 SING Y N 25 W2P N25 C24 SING Y N 26 W2P N34 C1 SING N N 27 W2P N34 C22 SING N N 28 W2P C1 C2 DOUB Y N 29 W2P C4 O7 SING N N 30 W2P C4 C3 DOUB Y N 31 W2P C2 C3 SING Y N 32 W2P C3 CL9 SING N N 33 W2P C11 C10 SING Y N 34 W2P C26 C27 DOUB Y N 35 W2P C24 C22 DOUB Y N 36 W2P C24 C23 SING Y N 37 W2P C22 N21 SING Y N 38 W2P C27 C23 SING Y N 39 W2P C23 N19 DOUB Y N 40 W2P N21 C20 DOUB Y N 41 W2P N19 C20 SING Y N 42 W2P C2 H1 SING N N 43 W2P C5 H2 SING N N 44 W2P C6 H3 SING N N 45 W2P C10 H4 SING N N 46 W2P C11 H5 SING N N 47 W2P C12 H6 SING N N 48 W2P C14 H7 SING N N 49 W2P C20 H8 SING N N 50 W2P C26 H9 SING N N 51 W2P C27 H10 SING N N 52 W2P C28 H11 SING N N 53 W2P C28 H12 SING N N 54 W2P C29 H13 SING N N 55 W2P C29 H14 SING N N 56 W2P N30 H15 SING N N 57 W2P C32 H16 SING N N 58 W2P C32 H17 SING N N 59 W2P N34 H18 SING N N 60 W2P C35 H19 SING N N 61 W2P C35 H20 SING N N 62 W2P C36 H21 SING N N 63 W2P C36 H22 SING N N 64 W2P C38 H24 SING N N 65 W2P C38 H25 SING N N 66 W2P C38 H26 SING N N 67 W2P C39 H27 SING N N 68 W2P C39 H28 SING N N 69 W2P C39 H29 SING N N 70 # 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 W2P SMILES ACDLabs 12.01 "FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4" W2P InChI InChI 1.03 "InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)" W2P InChIKey InChI 1.03 NYVVVTXEFVDYBD-UHFFFAOYSA-N W2P SMILES_CANONICAL CACTVS 3.370 "CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12" W2P SMILES CACTVS 3.370 "CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12" W2P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F" W2P SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F" # 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 W2P "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide" W2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[4-[[3-chloranyl-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W2P "Create component" 2012-12-06 PDBJ W2P "Initial release" 2013-01-11 RCSB #