data_9ES # _chem_comp.id 9ES _chem_comp.name "N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 Cl2 N8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-01 _chem_comp.pdbx_modified_date 2017-05-19 _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 631.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ES _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 5VND _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 9ES C2 C1 C 0 1 N N N 69.521 -29.149 -29.559 -8.216 -3.439 -0.083 C2 9ES 1 9ES C3 C2 C 0 1 N N N 70.462 -29.580 -28.426 -6.883 -2.716 0.123 C3 9ES 2 9ES C4 C3 C 0 1 N N N 70.386 -27.084 -28.051 -8.068 -0.642 0.515 C4 9ES 3 9ES C5 C4 C 0 1 N N N 68.868 -27.299 -28.033 -9.401 -1.365 0.309 C5 9ES 4 9ES C6 C5 C 0 1 Y N N 71.961 -28.544 -26.720 -5.805 -0.632 -0.170 C6 9ES 5 9ES C9 C6 C 0 1 Y N N 73.852 -28.883 -24.634 -3.380 0.700 0.033 C9 9ES 6 9ES C10 C7 C 0 1 Y N N 75.454 -27.838 -23.189 -0.965 0.663 0.068 C10 9ES 7 9ES C11 C8 C 0 1 Y N N 75.093 -26.502 -23.434 0.252 1.299 0.293 C11 9ES 8 9ES C12 C9 C 0 1 Y N N 75.745 -25.506 -22.736 1.416 0.543 0.209 C12 9ES 9 9ES C13 C10 C 0 1 Y N N 76.964 -27.222 -21.598 0.154 -1.319 -0.288 C13 9ES 10 9ES C14 C11 C 0 1 N N N 74.569 -23.783 -23.916 2.739 2.532 0.851 C14 9ES 11 9ES C21 C12 C 0 1 Y N N 77.255 -22.168 -17.554 7.432 -1.190 -1.236 C21 9ES 12 9ES C22 C13 C 0 1 N N N 77.068 -21.907 -15.122 8.765 -2.628 -2.581 C22 9ES 13 9ES O3 O1 O 0 1 N N N 75.573 -30.722 -28.161 -6.571 3.064 -0.258 O3 9ES 14 9ES C25 C14 C 0 1 N N N 75.973 -30.615 -27.025 -5.532 3.514 -0.694 C25 9ES 15 9ES C26 C15 C 0 1 N N N 77.386 -31.017 -26.690 -5.471 4.941 -1.173 C26 9ES 16 9ES C27 C16 C 0 1 N N N 77.995 -30.188 -25.556 -6.843 5.596 -1.003 C27 9ES 17 9ES N7 N1 N 0 1 N N N 75.283 -30.160 -26.008 -4.432 2.737 -0.749 N7 9ES 18 9ES C24 C17 C 0 1 Y N N 74.096 -29.500 -25.959 -4.515 1.380 -0.408 C24 9ES 19 9ES C28 C18 C 0 1 Y N N 73.130 -29.316 -26.955 -5.726 0.712 -0.508 C28 9ES 20 9ES N1 N2 N 0 1 N N N 70.969 -28.386 -27.724 -7.024 -1.309 -0.277 N1 9ES 21 9ES N N3 N 0 1 N N N 68.426 -28.261 -29.081 -9.259 -2.773 0.709 N 9ES 22 9ES C1 C19 C 0 1 N N N 67.781 -27.568 -30.219 -10.540 -3.483 0.597 C1 9ES 23 9ES C C20 C 0 1 N N N 66.307 -27.327 -29.951 -11.528 -2.916 1.618 C 9ES 24 9ES C8 C21 C 0 1 Y N N 72.689 -28.130 -24.460 -3.465 -0.642 0.370 C8 9ES 25 9ES C7 C22 C 0 1 Y N N 71.744 -27.971 -25.461 -4.672 -1.307 0.268 C7 9ES 26 9ES N2 N4 N 0 1 N N N 74.887 -28.911 -23.726 -2.154 1.373 0.134 N2 9ES 27 9ES N4 N5 N 0 1 Y N N 76.405 -28.182 -22.298 -0.971 -0.638 -0.218 N4 9ES 28 9ES N3 N6 N 0 1 Y N N 76.659 -25.949 -21.845 1.326 -0.753 -0.081 N3 9ES 29 9ES N5 N7 N 0 1 N N N 75.489 -24.107 -22.843 2.657 1.133 0.426 N5 9ES 30 9ES C15 C23 C 0 1 N N N 76.053 -23.192 -21.953 3.784 0.416 0.243 C15 9ES 31 9ES O O2 O 0 1 N N N 75.861 -21.997 -22.058 3.716 -0.745 -0.110 O 9ES 32 9ES N6 N8 N 0 1 N N N 76.801 -23.700 -20.948 4.987 0.988 0.453 N6 9ES 33 9ES C16 C24 C 0 1 Y N N 77.396 -23.002 -19.961 6.159 0.268 0.190 C16 9ES 34 9ES C23 C25 C 0 1 Y N N 76.817 -22.972 -18.662 6.270 -0.478 -0.976 C23 9ES 35 9ES CL1 CL1 CL 0 0 N N N 75.558 -24.121 -18.364 4.955 -0.518 -2.109 CL1 9ES 36 9ES O2 O3 O 0 1 N N N 76.617 -22.382 -16.371 7.541 -1.919 -2.378 O2 9ES 37 9ES C20 C26 C 0 1 Y N N 78.264 -21.278 -17.777 8.484 -1.153 -0.334 C20 9ES 38 9ES C18 C27 C 0 1 Y N N 78.849 -21.170 -19.034 8.375 -0.409 0.831 C18 9ES 39 9ES C17 C28 C 0 1 Y N N 78.422 -21.999 -20.121 7.212 0.300 1.095 C17 9ES 40 9ES CL CL2 CL 0 0 N N N 79.249 -21.876 -21.657 7.075 1.232 2.553 CL 9ES 41 9ES O1 O4 O 0 1 N N N 79.862 -20.299 -19.316 9.407 -0.374 1.715 O1 9ES 42 9ES C19 C29 C 0 1 N N N 80.429 -19.436 -18.315 10.574 -1.128 1.379 C19 9ES 43 9ES H1 H1 H 0 1 N N N 69.075 -30.048 -30.009 -8.486 -3.410 -1.138 H1 9ES 44 9ES H2 H2 H 0 1 N N N 70.106 -28.610 -30.319 -8.121 -4.476 0.240 H2 9ES 45 9ES H3 H3 H 0 1 N N N 69.913 -30.217 -27.716 -6.599 -2.769 1.174 H3 9ES 46 9ES H4 H4 H 0 1 N N N 71.307 -30.144 -28.847 -6.113 -3.191 -0.486 H4 9ES 47 9ES H5 H5 H 0 1 N N N 70.716 -26.754 -29.047 -8.163 0.394 0.192 H5 9ES 48 9ES H6 H6 H 0 1 N N N 70.677 -26.333 -27.301 -7.797 -0.672 1.571 H6 9ES 49 9ES H7 H7 H 0 1 N N N 68.371 -26.333 -28.206 -10.170 -0.890 0.918 H7 9ES 50 9ES H8 H8 H 0 1 N N N 68.577 -27.690 -27.047 -9.685 -1.312 -0.742 H8 9ES 51 9ES H9 H9 H 0 1 N N N 74.323 -26.260 -24.152 0.291 2.353 0.527 H9 9ES 52 9ES H10 H10 H 0 1 N N N 77.673 -27.465 -20.820 0.116 -2.373 -0.522 H10 9ES 53 9ES H11 H11 H 0 1 N N N 74.411 -22.695 -23.949 2.730 2.582 1.940 H11 9ES 54 9ES H12 H12 H 0 1 N N N 74.990 -24.121 -24.874 3.663 2.973 0.476 H12 9ES 55 9ES H13 H13 H 0 1 N N N 73.608 -24.287 -23.739 1.886 3.083 0.455 H13 9ES 56 9ES H14 H14 H 0 1 N N N 76.367 -22.222 -14.335 9.594 -1.921 -2.605 H14 9ES 57 9ES H15 H15 H 0 1 N N N 78.065 -22.320 -14.911 8.914 -3.336 -1.766 H15 9ES 58 9ES H16 H16 H 0 1 N N N 77.123 -20.809 -15.146 8.720 -3.167 -3.527 H16 9ES 59 9ES H17 H17 H 0 1 N N N 77.387 -32.075 -26.389 -4.732 5.489 -0.589 H17 9ES 60 9ES H18 H18 H 0 1 N N N 78.008 -30.891 -27.588 -5.188 4.959 -2.226 H18 9ES 61 9ES H19 H19 H 0 1 N N N 79.022 -30.530 -25.362 -7.126 5.578 0.050 H19 9ES 62 9ES H20 H20 H 0 1 N N N 78.011 -29.127 -25.845 -6.799 6.628 -1.350 H20 9ES 63 9ES H21 H21 H 0 1 N N N 77.389 -30.311 -24.646 -7.582 5.048 -1.587 H21 9ES 64 9ES H22 H22 H 0 1 N N N 75.701 -30.327 -25.115 -3.583 3.117 -1.024 H22 9ES 65 9ES H23 H23 H 0 1 N N N 73.277 -29.771 -27.923 -6.606 1.236 -0.849 H23 9ES 66 9ES H25 H25 H 0 1 N N N 67.885 -28.188 -31.122 -10.941 -3.353 -0.408 H25 9ES 67 9ES H26 H26 H 0 1 N N N 68.279 -26.601 -30.379 -10.384 -4.544 0.792 H26 9ES 68 9ES H27 H27 H 0 1 N N N 65.857 -26.812 -30.812 -11.127 -3.046 2.623 H27 9ES 69 9ES H28 H28 H 0 1 N N N 65.801 -28.291 -29.794 -11.684 -1.855 1.423 H28 9ES 70 9ES H29 H29 H 0 1 N N N 66.195 -26.704 -29.052 -12.479 -3.444 1.535 H29 9ES 71 9ES H30 H30 H 0 1 N N N 72.519 -27.652 -23.507 -2.586 -1.169 0.710 H30 9ES 72 9ES H31 H31 H 0 1 N N N 70.843 -27.407 -25.271 -4.736 -2.352 0.531 H31 9ES 73 9ES H32 H32 H 0 1 N N N 75.237 -29.806 -23.451 -2.138 2.336 0.251 H32 9ES 74 9ES H33 H33 H 0 1 N N N 76.925 -24.692 -20.936 5.040 1.897 0.786 H33 9ES 75 9ES H34 H34 H 0 1 N N N 78.612 -20.651 -16.970 9.390 -1.704 -0.539 H34 9ES 76 9ES H35 H35 H 0 1 N N N 81.225 -18.825 -18.765 11.319 -1.014 2.167 H35 9ES 77 9ES H36 H36 H 0 1 N N N 79.645 -18.777 -17.912 10.310 -2.180 1.278 H36 9ES 78 9ES H37 H37 H 0 1 N N N 80.850 -20.045 -17.501 10.983 -0.764 0.437 H37 9ES 79 # 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 9ES C1 C SING N N 1 9ES C1 N SING N N 2 9ES C2 N SING N N 3 9ES C2 C3 SING N N 4 9ES N C5 SING N N 5 9ES C3 N1 SING N N 6 9ES O3 C25 DOUB N N 7 9ES C4 C5 SING N N 8 9ES C4 N1 SING N N 9 9ES N1 C6 SING N N 10 9ES C25 C26 SING N N 11 9ES C25 N7 SING N N 12 9ES C28 C6 DOUB Y N 13 9ES C28 C24 SING Y N 14 9ES C6 C7 SING Y N 15 9ES C26 C27 SING N N 16 9ES N7 C24 SING N N 17 9ES C24 C9 DOUB Y N 18 9ES C7 C8 DOUB Y N 19 9ES C9 C8 SING Y N 20 9ES C9 N2 SING N N 21 9ES C14 N5 SING N N 22 9ES N2 C10 SING N N 23 9ES C11 C10 DOUB Y N 24 9ES C11 C12 SING Y N 25 9ES C10 N4 SING Y N 26 9ES N5 C12 SING N N 27 9ES N5 C15 SING N N 28 9ES C12 N3 DOUB Y N 29 9ES N4 C13 DOUB Y N 30 9ES O C15 DOUB N N 31 9ES C15 N6 SING N N 32 9ES N3 C13 SING Y N 33 9ES CL C17 SING N N 34 9ES N6 C16 SING N N 35 9ES C17 C16 DOUB Y N 36 9ES C17 C18 SING Y N 37 9ES C16 C23 SING Y N 38 9ES O1 C18 SING N N 39 9ES O1 C19 SING N N 40 9ES C18 C20 DOUB Y N 41 9ES C23 CL1 SING N N 42 9ES C23 C21 DOUB Y N 43 9ES C20 C21 SING Y N 44 9ES C21 O2 SING N N 45 9ES O2 C22 SING N N 46 9ES C2 H1 SING N N 47 9ES C2 H2 SING N N 48 9ES C3 H3 SING N N 49 9ES C3 H4 SING N N 50 9ES C4 H5 SING N N 51 9ES C4 H6 SING N N 52 9ES C5 H7 SING N N 53 9ES C5 H8 SING N N 54 9ES C11 H9 SING N N 55 9ES C13 H10 SING N N 56 9ES C14 H11 SING N N 57 9ES C14 H12 SING N N 58 9ES C14 H13 SING N N 59 9ES C22 H14 SING N N 60 9ES C22 H15 SING N N 61 9ES C22 H16 SING N N 62 9ES C26 H17 SING N N 63 9ES C26 H18 SING N N 64 9ES C27 H19 SING N N 65 9ES C27 H20 SING N N 66 9ES C27 H21 SING N N 67 9ES N7 H22 SING N N 68 9ES C28 H23 SING N N 69 9ES C1 H25 SING N N 70 9ES C1 H26 SING N N 71 9ES C H27 SING N N 72 9ES C H28 SING N N 73 9ES C H29 SING N N 74 9ES C8 H30 SING N N 75 9ES C7 H31 SING N N 76 9ES N2 H32 SING N N 77 9ES N6 H33 SING N N 78 9ES C20 H34 SING N N 79 9ES C19 H35 SING N N 80 9ES C19 H36 SING N N 81 9ES C19 H37 SING N N 82 # 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 9ES SMILES ACDLabs 12.01 "C1N(CCN(C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC" 9ES InChI InChI 1.03 "InChI=1S/C29H36Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,35,40)(H,36,41)(H,32,33,34)" 9ES InChIKey InChI 1.03 HGJBVDYLOQVDMM-UHFFFAOYSA-N 9ES SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2" 9ES SMILES CACTVS 3.385 "CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2" 9ES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC" 9ES SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC" # 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 9ES "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide" 9ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[[6-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]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 9ES "Create component" 2017-05-01 RCSB 9ES "Initial release" 2017-05-24 RCSB #