data_EVL # _chem_comp.id EVL _chem_comp.name "N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N9 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-05 _chem_comp.pdbx_modified_date 2020-04-03 _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 581.733 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVL _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 6LVL _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 EVL C1 C1 C 0 1 Y N N -4.532 21.295 -24.007 -5.921 2.684 2.430 C1 EVL 1 EVL C2 C2 C 0 1 Y N N -5.753 21.891 -23.778 -7.101 3.038 1.801 C2 EVL 2 EVL C24 C3 C 0 1 Y N N 1.684 21.058 -22.043 2.921 -0.627 -0.158 C24 EVL 3 EVL C6 C4 C 0 1 Y N N -3.772 21.630 -25.110 -5.126 1.688 1.898 C6 EVL 4 EVL C25 C5 C 0 1 Y N N 1.863 21.419 -23.362 1.545 -0.696 -0.273 C25 EVL 5 EVL C3 C6 C 0 1 Y N N -6.213 22.833 -24.666 -7.492 2.391 0.644 C3 EVL 6 EVL C21 C7 C 0 1 Y N N -0.393 22.092 -23.497 1.630 -3.072 0.088 C21 EVL 7 EVL C18 C8 C 0 1 Y N N -0.223 23.228 -28.593 -1.464 1.135 1.145 C18 EVL 8 EVL C23 C9 C 0 1 Y N N 0.462 21.195 -21.419 3.656 -1.778 0.079 C23 EVL 9 EVL C20 C10 C 0 1 Y N N 0.830 21.943 -24.116 0.897 -1.918 -0.149 C20 EVL 10 EVL C5 C11 C 0 1 Y N N -4.207 22.580 -26.014 -5.513 1.041 0.732 C5 EVL 11 EVL C22 C12 C 0 1 Y N N -0.576 21.728 -22.174 3.008 -3.004 0.208 C22 EVL 12 EVL C4 C13 C 0 1 Y N N -5.442 23.161 -25.760 -6.704 1.390 0.110 C4 EVL 13 EVL C15 C14 C 0 1 Y N N 0.121 22.612 -26.459 -1.280 -0.929 0.152 C15 EVL 14 EVL C13 C15 C 0 1 Y N N -2.019 22.898 -27.261 -3.344 0.057 0.380 C13 EVL 15 EVL C28 C16 C 0 1 N N N -0.848 19.530 -18.409 7.183 -1.352 -0.966 C28 EVL 16 EVL C30 C17 C 0 1 N N N 1.523 20.183 -17.885 6.969 -0.891 1.477 C30 EVL 17 EVL C27 C18 C 0 1 N N N -0.823 20.778 -19.276 5.659 -1.277 -1.077 C27 EVL 18 EVL C31 C19 C 0 1 N N N 1.568 20.212 -19.414 5.450 -0.829 1.295 C31 EVL 19 EVL C33 C20 C 0 1 N N N 1.142 19.108 -15.176 7.732 1.839 0.964 C33 EVL 20 EVL C37 C21 C 0 1 N N N -0.967 18.076 -15.807 7.851 1.368 -1.407 C37 EVL 21 EVL C34 C22 C 0 1 N N N 1.357 18.052 -14.092 7.271 3.266 0.658 C34 EVL 22 EVL C36 C23 C 0 1 N N N -0.774 17.008 -14.723 7.391 2.795 -1.714 C36 EVL 23 EVL C29 C24 C 0 1 N N N 0.193 19.700 -17.313 7.652 -0.450 0.180 C29 EVL 24 EVL C41 C25 C 0 1 N N N -4.267 27.428 -25.073 -8.839 -2.871 -0.175 C41 EVL 25 EVL C38 C26 C 0 1 N N N 0.380 16.300 -12.751 7.471 5.085 -0.929 C38 EVL 26 EVL C40 C27 C 0 1 N N N -2.050 23.332 -21.468 2.997 -5.358 0.551 C40 EVL 27 EVL C10 C28 C 0 1 N N N -4.385 26.075 -25.715 -8.528 -1.379 -0.045 C10 EVL 28 EVL N14 N1 N 0 1 Y N N 0.656 22.932 -27.638 -0.716 0.123 0.741 N14 EVL 29 EVL N17 N2 N 0 1 Y N N -1.551 23.232 -28.466 -2.773 1.106 0.968 N17 EVL 30 EVL N16 N3 N 0 1 Y N N -1.205 22.582 -26.242 -2.596 -0.962 -0.028 N16 EVL 31 EVL N26 N4 N 0 1 N N N 0.388 20.773 -20.070 5.053 -1.709 0.189 N26 EVL 32 EVL N32 N5 N 0 1 N N N 0.310 18.639 -16.296 7.294 0.943 -0.115 N32 EVL 33 EVL N35 N6 N 0 1 N N N 0.097 17.450 -13.616 7.828 3.691 -0.634 N35 EVL 34 EVL N19 N7 N 0 1 N N N 1.064 22.308 -25.460 -0.497 -1.986 -0.271 N19 EVL 35 EVL N7 N8 N 0 1 N N N -3.426 22.904 -27.144 -4.713 0.027 0.195 N7 EVL 36 EVL N9 N9 N 0 1 N N N -5.814 25.819 -25.955 -7.463 -1.019 -0.985 N9 EVL 37 EVL O11 O1 O 0 1 N N N -5.382 24.385 -28.081 -8.465 1.112 -1.723 O11 EVL 38 EVL O12 O2 O 0 1 N N N -7.566 24.143 -26.847 -6.075 0.593 -2.237 O12 EVL 39 EVL O39 O3 O 0 1 N N N -1.852 21.926 -21.655 3.727 -4.135 0.441 O39 EVL 40 EVL S8 S1 S 0 1 N N N -6.138 24.389 -26.843 -7.200 0.571 -1.369 S8 EVL 41 EVL H1 H1 H 0 1 N N N -4.164 20.554 -23.313 -5.618 3.192 3.334 H1 EVL 42 EVL H2 H2 H 0 1 N N N -6.340 21.621 -22.913 -7.720 3.820 2.217 H2 EVL 43 EVL H3 H3 H 0 1 N N N 2.519 20.659 -21.487 3.424 0.324 -0.258 H3 EVL 44 EVL H4 H4 H 0 1 N N N -2.822 21.141 -25.269 -4.204 1.413 2.389 H4 EVL 45 EVL H5 H5 H 0 1 N N N 2.834 21.289 -23.817 0.974 0.202 -0.458 H5 EVL 46 EVL H6 H6 H 0 1 N N N -7.168 23.311 -24.508 -8.415 2.669 0.156 H6 EVL 47 EVL H7 H7 H 0 1 N N N -1.223 22.500 -24.054 1.126 -4.023 0.180 H7 EVL 48 EVL H8 H8 H 0 1 N N N 0.177 23.489 -29.562 -1.005 1.986 1.627 H8 EVL 49 EVL H9 H9 H 0 1 N N N -1.845 19.406 -17.961 7.483 -2.381 -0.765 H9 EVL 50 EVL H10 H10 H 0 1 N N N -0.608 18.647 -19.019 7.634 -1.018 -1.900 H10 EVL 51 EVL H11 H11 H 0 1 N N N 2.318 19.511 -17.528 7.265 -0.226 2.289 H11 EVL 52 EVL H12 H12 H 0 1 N N N 1.710 21.202 -17.514 7.266 -1.912 1.717 H12 EVL 53 EVL H13 H13 H 0 1 N N N -0.841 21.673 -18.636 5.361 -0.251 -1.291 H13 EVL 54 EVL H14 H14 H 0 1 N N N -1.700 20.784 -19.940 5.321 -1.929 -1.882 H14 EVL 55 EVL H15 H15 H 0 1 N N N 1.693 19.178 -19.769 4.961 -1.155 2.213 H15 EVL 56 EVL H16 H16 H 0 1 N N N 2.440 20.811 -19.716 5.153 0.195 1.070 H16 EVL 57 EVL H17 H17 H 0 1 N N N 2.124 19.405 -15.572 8.819 1.816 1.038 H17 EVL 58 EVL H18 H18 H 0 1 N N N 0.652 19.981 -14.720 7.296 1.512 1.908 H18 EVL 59 EVL H19 H19 H 0 1 N N N -1.574 18.893 -15.390 7.503 0.697 -2.192 H19 EVL 60 EVL H20 H20 H 0 1 N N N -1.498 17.622 -16.656 8.940 1.339 -1.361 H20 EVL 61 EVL H21 H21 H 0 1 N N N 1.994 17.254 -14.501 6.182 3.295 0.611 H21 EVL 62 EVL H22 H22 H 0 1 N N N 1.864 18.525 -13.238 7.620 3.938 1.443 H22 EVL 63 EVL H23 H23 H 0 1 N N N -1.760 16.748 -14.309 7.827 3.123 -2.657 H23 EVL 64 EVL H24 H24 H 0 1 N N N -0.325 16.117 -15.187 6.304 2.819 -1.787 H24 EVL 65 EVL H25 H25 H 0 1 N N N -0.172 20.570 -16.746 8.733 -0.534 0.290 H25 EVL 66 EVL H26 H26 H 0 1 N N N -3.207 27.651 -24.879 -7.944 -3.450 0.051 H26 EVL 67 EVL H27 H27 H 0 1 N N N -4.685 28.191 -25.746 -9.631 -3.139 0.524 H27 EVL 68 EVL H28 H28 H 0 1 N N N -4.822 27.433 -24.123 -9.164 -3.087 -1.193 H28 EVL 69 EVL H29 H29 H 0 1 N N N 1.029 16.616 -11.921 7.865 5.735 -0.147 H29 EVL 70 EVL H30 H30 H 0 1 N N N -0.564 15.903 -12.348 7.896 5.374 -1.890 H30 EVL 71 EVL H31 H31 H 0 1 N N N 0.887 15.518 -13.335 6.385 5.181 -0.968 H31 EVL 72 EVL H32 H32 H 0 1 N N N -3.055 23.510 -21.058 2.290 -5.286 1.378 H32 EVL 73 EVL H33 H33 H 0 1 N N N -1.295 23.719 -20.768 2.455 -5.542 -0.376 H33 EVL 74 EVL H34 H34 H 0 1 N N N -1.952 23.848 -22.435 3.690 -6.179 0.737 H34 EVL 75 EVL H35 H35 H 0 1 N N N -3.973 25.305 -25.046 -9.423 -0.800 -0.271 H35 EVL 76 EVL H36 H36 H 0 1 N N N -3.837 26.063 -26.668 -8.202 -1.163 0.972 H36 EVL 77 EVL H39 H37 H 0 1 N N N 2.024 22.357 -25.737 -0.913 -2.775 -0.652 H39 EVL 78 EVL H40 H38 H 0 1 N N N -3.932 23.171 -27.964 -5.119 -0.696 -0.308 H40 EVL 79 EVL H41 H39 H 0 1 N N N -6.190 26.594 -26.463 -6.912 -1.711 -1.382 H41 EVL 80 # # 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 EVL C18 N17 DOUB Y N 1 EVL C18 N14 SING Y N 2 EVL N17 C13 SING Y N 3 EVL O11 S8 DOUB N N 4 EVL N14 C15 DOUB Y N 5 EVL C13 N7 SING N N 6 EVL C13 N16 DOUB Y N 7 EVL N7 C5 SING N N 8 EVL O12 S8 DOUB N N 9 EVL S8 N9 SING N N 10 EVL S8 C4 SING N N 11 EVL C15 N16 SING Y N 12 EVL C15 N19 SING N N 13 EVL C5 C4 DOUB Y N 14 EVL C5 C6 SING Y N 15 EVL N9 C10 SING N N 16 EVL C4 C3 SING Y N 17 EVL C10 C41 SING N N 18 EVL N19 C20 SING N N 19 EVL C6 C1 DOUB Y N 20 EVL C3 C2 DOUB Y N 21 EVL C20 C21 DOUB Y N 22 EVL C20 C25 SING Y N 23 EVL C1 C2 SING Y N 24 EVL C21 C22 SING Y N 25 EVL C25 C24 DOUB Y N 26 EVL C22 O39 SING N N 27 EVL C22 C23 DOUB Y N 28 EVL C24 C23 SING Y N 29 EVL O39 C40 SING N N 30 EVL C23 N26 SING N N 31 EVL N26 C31 SING N N 32 EVL N26 C27 SING N N 33 EVL C31 C30 SING N N 34 EVL C27 C28 SING N N 35 EVL C28 C29 SING N N 36 EVL C30 C29 SING N N 37 EVL C29 N32 SING N N 38 EVL N32 C37 SING N N 39 EVL N32 C33 SING N N 40 EVL C37 C36 SING N N 41 EVL C33 C34 SING N N 42 EVL C36 N35 SING N N 43 EVL C34 N35 SING N N 44 EVL N35 C38 SING N N 45 EVL C1 H1 SING N N 46 EVL C2 H2 SING N N 47 EVL C24 H3 SING N N 48 EVL C6 H4 SING N N 49 EVL C25 H5 SING N N 50 EVL C3 H6 SING N N 51 EVL C21 H7 SING N N 52 EVL C18 H8 SING N N 53 EVL C28 H9 SING N N 54 EVL C28 H10 SING N N 55 EVL C30 H11 SING N N 56 EVL C30 H12 SING N N 57 EVL C27 H13 SING N N 58 EVL C27 H14 SING N N 59 EVL C31 H15 SING N N 60 EVL C31 H16 SING N N 61 EVL C33 H17 SING N N 62 EVL C33 H18 SING N N 63 EVL C37 H19 SING N N 64 EVL C37 H20 SING N N 65 EVL C34 H21 SING N N 66 EVL C34 H22 SING N N 67 EVL C36 H23 SING N N 68 EVL C36 H24 SING N N 69 EVL C29 H25 SING N N 70 EVL C41 H26 SING N N 71 EVL C41 H27 SING N N 72 EVL C41 H28 SING N N 73 EVL C38 H29 SING N N 74 EVL C38 H30 SING N N 75 EVL C38 H31 SING N N 76 EVL C40 H32 SING N N 77 EVL C40 H33 SING N N 78 EVL C40 H34 SING N N 79 EVL C10 H35 SING N N 80 EVL C10 H36 SING N N 81 EVL N19 H39 SING N N 82 EVL N7 H40 SING N N 83 EVL N9 H41 SING N N 84 # # 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 EVL InChI InChI 1.03 "InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)" EVL InChIKey InChI 1.03 YJUANBRSJHPDHJ-UHFFFAOYSA-N EVL SMILES_CANONICAL CACTVS 3.385 "CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2" EVL SMILES CACTVS 3.385 "CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2" EVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C" EVL SMILES "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C" # _pdbx_chem_comp_identifier.comp_id EVL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EVL "Create component" 2020-02-05 PDBJ EVL "Initial release" 2020-04-08 RCSB ##