data_GAW # _chem_comp.id GAW _chem_comp.name "2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 F6 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2019-01-11 _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 578.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GAW _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 6HLP _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 GAW C10 C1 C 0 1 Y N N 6.114 -4.569 25.768 3.984 0.234 0.393 C10 GAW 1 GAW C13 C2 C 0 1 Y N N 4.922 -2.813 27.801 1.716 -1.045 1.221 C13 GAW 2 GAW C15 C3 C 0 1 N N N 2.872 -2.050 29.121 0.597 -3.070 2.117 C15 GAW 3 GAW C20 C4 C 0 1 N N N 3.266 1.423 29.029 0.313 0.508 -0.028 C20 GAW 4 GAW C21 C5 C 0 1 Y N N 3.702 0.285 31.294 -2.088 0.616 0.582 C21 GAW 5 GAW C22 C6 C 0 1 Y N N 4.376 -0.513 32.224 -2.948 -0.452 0.410 C22 GAW 6 GAW C24 C7 C 0 1 Y N N 2.556 -0.474 33.829 -4.644 1.040 -0.384 C24 GAW 7 GAW C26 C8 C 0 1 Y N N 2.413 0.691 31.691 -2.506 1.897 0.270 C26 GAW 8 GAW C01 C9 C 0 1 N N N 8.414 -2.890 29.501 3.630 -4.078 0.216 C01 GAW 9 GAW C02 C10 C 0 1 Y N N 7.375 -3.642 30.285 2.415 -3.880 -0.654 C02 GAW 10 GAW C03 C11 C 0 1 Y N N 7.631 -3.897 31.654 1.900 -4.938 -1.374 C03 GAW 11 GAW C04 C12 C 0 1 Y N N 6.728 -4.585 32.460 0.785 -4.757 -2.173 C04 GAW 12 GAW C05 C13 C 0 1 Y N N 5.541 -5.034 31.896 0.180 -3.516 -2.255 C05 GAW 13 GAW C06 C14 C 0 1 Y N N 5.285 -4.782 30.538 0.686 -2.450 -1.538 C06 GAW 14 GAW C07 C15 C 0 1 Y N N 6.161 -4.090 29.686 1.806 -2.628 -0.728 C07 GAW 15 GAW C08 C16 C 0 1 Y N N 5.823 -3.859 28.218 2.351 -1.488 0.049 C08 GAW 16 GAW C09 C17 C 0 1 Y N N 6.376 -4.700 27.190 3.508 -0.828 -0.364 C09 GAW 17 GAW C12 C18 C 0 1 Y N N 4.726 -2.750 26.381 2.257 0.023 1.916 C12 GAW 18 GAW C16 C19 C 0 1 N N N 4.896 -0.544 29.035 -0.611 -0.992 1.716 C16 GAW 19 GAW C18 C20 C 0 1 N N N 4.331 0.703 29.911 -0.697 0.387 1.114 C18 GAW 20 GAW C19 C21 C 0 1 N N N 5.530 1.615 30.185 -0.382 1.432 2.186 C19 GAW 21 GAW C23 C22 C 0 1 Y N N 3.835 -0.884 33.456 -4.226 -0.241 -0.073 C23 GAW 22 GAW C25 C23 C 0 1 Y N N 1.850 0.326 32.926 -3.783 2.108 -0.213 C25 GAW 23 GAW C27 C24 C 0 1 N N N 0.395 0.808 33.332 -4.239 3.504 -0.553 C27 GAW 24 GAW C31 C25 C 0 1 N N N 4.664 -1.783 34.458 -5.163 -1.406 -0.261 C31 GAW 25 GAW C36 C26 C 0 1 N N N 7.138 -6.876 24.955 5.010 1.406 -1.379 C36 GAW 26 GAW C37 C27 C 0 1 N N N 6.051 -7.929 24.689 6.327 2.057 -1.807 C37 GAW 27 GAW C39 C28 C 0 1 N N N 6.208 -6.760 22.474 6.791 2.637 0.497 C39 GAW 28 GAW C40 C29 C 0 1 N N N 6.268 -5.416 23.251 5.473 1.985 0.925 C40 GAW 29 GAW C41 C30 C 0 1 N N N 4.111 -7.505 23.365 5.661 4.220 -0.946 C41 GAW 30 GAW F28 F1 F 0 1 N N N 0.389 2.103 33.597 -3.940 3.780 -1.891 F28 GAW 31 GAW F29 F2 F 0 1 N N N -0.057 0.210 34.386 -5.620 3.605 -0.354 F29 GAW 32 GAW F30 F3 F 0 1 N N N -0.496 0.602 32.392 -3.581 4.423 0.271 F30 GAW 33 GAW F32 F4 F 0 1 N N N 4.041 -2.887 34.728 -5.893 -1.611 0.914 F32 GAW 34 GAW F33 F5 F 0 1 N N N 5.845 -2.150 33.984 -6.041 -1.132 -1.315 F33 GAW 35 GAW F34 F6 F 0 1 N N N 4.941 -1.182 35.570 -4.423 -2.556 -0.557 F34 GAW 36 GAW N11 N1 N 0 1 Y N N 5.265 -3.553 25.438 3.355 0.622 1.492 N11 GAW 37 GAW N14 N2 N 0 1 N N N 4.241 -1.803 28.666 0.551 -1.673 1.679 N14 GAW 38 GAW N35 N3 N 0 1 N N N 6.712 -5.452 24.709 5.141 0.898 -0.006 N35 GAW 39 GAW N38 N4 N 0 1 N N N 5.561 -7.859 23.278 6.659 3.145 -0.876 N38 GAW 40 GAW O17 O1 O 0 1 N N N 6.030 -0.381 28.625 -1.589 -1.490 2.235 O17 GAW 41 GAW H1 H1 H 0 1 N N N 2.534 -1.208 29.743 0.727 -3.108 3.198 H1 GAW 42 GAW H2 H2 H 0 1 N N N 2.209 -2.152 28.249 -0.335 -3.566 1.846 H2 GAW 43 GAW H3 H3 H 0 1 N N N 2.844 -2.977 29.713 1.432 -3.576 1.633 H3 GAW 44 GAW H4 H4 H 0 1 N N N 2.851 2.280 29.580 0.511 -0.480 -0.445 H4 GAW 45 GAW H5 H5 H 0 1 N N N 3.738 1.778 28.101 -0.093 1.155 -0.805 H5 GAW 46 GAW H6 H6 H 0 1 N N N 2.457 0.719 28.783 1.242 0.934 0.351 H6 GAW 47 GAW H7 H7 H 0 1 N N N 5.368 -0.861 31.976 -2.621 -1.453 0.653 H7 GAW 48 GAW H8 H8 H 0 1 N N N 2.128 -0.763 34.777 -5.642 1.205 -0.762 H8 GAW 49 GAW H9 H9 H 0 1 N N N 1.834 1.308 31.019 -1.834 2.732 0.404 H9 GAW 50 GAW H10 H10 H 0 1 N N N 8.211 -1.811 29.563 4.524 -3.793 -0.338 H10 GAW 51 GAW H11 H11 H 0 1 N N N 9.410 -3.100 29.917 3.543 -3.459 1.109 H11 GAW 52 GAW H12 H12 H 0 1 N N N 8.382 -3.209 28.449 3.701 -5.126 0.507 H12 GAW 53 GAW H13 H13 H 0 1 N N N 8.556 -3.547 32.087 2.368 -5.910 -1.314 H13 GAW 54 GAW H14 H14 H 0 1 N N N 6.946 -4.766 33.502 0.386 -5.588 -2.736 H14 GAW 55 GAW H15 H15 H 0 1 N N N 4.822 -5.572 32.496 -0.690 -3.380 -2.880 H15 GAW 56 GAW H16 H16 H 0 1 N N N 4.356 -5.143 30.123 0.213 -1.482 -1.603 H16 GAW 57 GAW H17 H17 H 0 1 N N N 7.040 -5.493 27.501 4.026 -1.139 -1.259 H17 GAW 58 GAW H18 H18 H 0 1 N N N 4.071 -1.969 26.024 1.776 0.371 2.818 H18 GAW 59 GAW H19 H19 H 0 1 N N N 6.263 1.081 30.808 -0.536 2.430 1.777 H19 GAW 60 GAW H20 H20 H 0 1 N N N 5.999 1.901 29.232 -1.042 1.285 3.042 H20 GAW 61 GAW H21 H21 H 0 1 N N N 5.190 2.519 30.712 0.655 1.325 2.504 H21 GAW 62 GAW H22 H22 H 0 1 N N N 7.449 -6.963 26.007 4.210 2.145 -1.418 H22 GAW 63 GAW H23 H23 H 0 1 N N N 7.994 -7.095 24.300 4.777 0.581 -2.051 H23 GAW 64 GAW H24 H24 H 0 1 N N N 5.206 -7.752 25.371 7.123 1.312 -1.794 H24 GAW 65 GAW H25 H25 H 0 1 N N N 6.468 -8.930 24.874 6.223 2.460 -2.815 H25 GAW 66 GAW H26 H26 H 0 1 N N N 5.629 -6.609 21.551 7.024 3.462 1.169 H26 GAW 67 GAW H27 H27 H 0 1 N N N 7.233 -7.066 22.218 7.591 1.898 0.536 H27 GAW 68 GAW H28 H28 H 0 1 N N N 6.966 -4.758 22.713 5.577 1.582 1.933 H28 GAW 69 GAW H29 H29 H 0 1 N N N 5.259 -4.979 23.227 4.677 2.730 0.912 H29 GAW 70 GAW H30 H30 H 0 1 N N N 3.579 -8.274 23.944 5.966 5.041 -0.298 H30 GAW 71 GAW H31 H31 H 0 1 N N N 4.001 -6.530 23.863 5.584 4.578 -1.973 H31 GAW 72 GAW H32 H32 H 0 1 N N N 3.686 -7.450 22.352 4.693 3.840 -0.620 H32 GAW 73 # 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 GAW C39 C40 SING N N 1 GAW C39 N38 SING N N 2 GAW C40 N35 SING N N 3 GAW N38 C41 SING N N 4 GAW N38 C37 SING N N 5 GAW C37 C36 SING N N 6 GAW N35 C36 SING N N 7 GAW N35 C10 SING N N 8 GAW N11 C10 DOUB Y N 9 GAW N11 C12 SING Y N 10 GAW C10 C09 SING Y N 11 GAW C12 C13 DOUB Y N 12 GAW C09 C08 DOUB Y N 13 GAW C13 C08 SING Y N 14 GAW C13 N14 SING N N 15 GAW C08 C07 SING N N 16 GAW O17 C16 DOUB N N 17 GAW N14 C16 SING N N 18 GAW N14 C15 SING N N 19 GAW C20 C18 SING N N 20 GAW C16 C18 SING N N 21 GAW C01 C02 SING N N 22 GAW C07 C02 DOUB Y N 23 GAW C07 C06 SING Y N 24 GAW C18 C19 SING N N 25 GAW C18 C21 SING N N 26 GAW C02 C03 SING Y N 27 GAW C06 C05 DOUB Y N 28 GAW C21 C26 DOUB Y N 29 GAW C21 C22 SING Y N 30 GAW C03 C04 DOUB Y N 31 GAW C26 C25 SING Y N 32 GAW C05 C04 SING Y N 33 GAW C22 C23 DOUB Y N 34 GAW F30 C27 SING N N 35 GAW C25 C27 SING N N 36 GAW C25 C24 DOUB Y N 37 GAW C27 F28 SING N N 38 GAW C27 F29 SING N N 39 GAW C23 C24 SING Y N 40 GAW C23 C31 SING N N 41 GAW F33 C31 SING N N 42 GAW C31 F32 SING N N 43 GAW C31 F34 SING N N 44 GAW C15 H1 SING N N 45 GAW C15 H2 SING N N 46 GAW C15 H3 SING N N 47 GAW C20 H4 SING N N 48 GAW C20 H5 SING N N 49 GAW C20 H6 SING N N 50 GAW C22 H7 SING N N 51 GAW C24 H8 SING N N 52 GAW C26 H9 SING N N 53 GAW C01 H10 SING N N 54 GAW C01 H11 SING N N 55 GAW C01 H12 SING N N 56 GAW C03 H13 SING N N 57 GAW C04 H14 SING N N 58 GAW C05 H15 SING N N 59 GAW C06 H16 SING N N 60 GAW C09 H17 SING N N 61 GAW C12 H18 SING N N 62 GAW C19 H19 SING N N 63 GAW C19 H20 SING N N 64 GAW C19 H21 SING N N 65 GAW C36 H22 SING N N 66 GAW C36 H23 SING N N 67 GAW C37 H24 SING N N 68 GAW C37 H25 SING N N 69 GAW C39 H26 SING N N 70 GAW C39 H27 SING N N 71 GAW C40 H28 SING N N 72 GAW C40 H29 SING N N 73 GAW C41 H30 SING N N 74 GAW C41 H31 SING N N 75 GAW C41 H32 SING N N 76 # 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 GAW InChI InChI 1.03 "InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3" GAW InChIKey InChI 1.03 WAXQNWCZJDTGBU-UHFFFAOYSA-N GAW SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C" GAW SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(c(cn2)N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C" GAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C" GAW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cc(ncc2N(C)C(=O)C(C)(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)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 GAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GAW "Create component" 2018-09-11 RCSB GAW "Initial release" 2019-01-16 RCSB #