data_EUQ # _chem_comp.id EUQ _chem_comp.name "2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 Cl N10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-19 _chem_comp.pdbx_modified_date 2019-04-26 _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 563.054 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EUQ _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 6GCW _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 EUQ C4 C1 C 0 1 Y N N 1.283 -11.740 28.022 -4.938 -0.946 -0.068 C4 EUQ 1 EUQ C5 C2 C 0 1 Y N N 0.047 -11.256 27.595 -4.162 -1.903 0.591 C5 EUQ 2 EUQ C6 C3 C 0 1 Y N N -0.852 -12.101 26.957 -2.853 -1.589 0.903 C6 EUQ 3 EUQ N1 N1 N 0 1 Y N N -0.506 -13.441 26.801 -2.376 -0.398 0.572 N1 EUQ 4 EUQ N3 N2 N 0 1 Y N N 1.559 -13.047 27.826 -4.393 0.226 -0.375 N3 EUQ 5 EUQ C2 C4 C 0 1 Y N N 0.691 -13.883 27.227 -3.136 0.490 -0.053 C2 EUQ 6 EUQ CAA C5 C 0 1 N N N 11.848 -17.404 37.747 14.124 -2.337 -1.234 CAA EUQ 7 EUQ CAB C6 C 0 1 N N N 5.350 -7.678 26.309 -10.998 -1.477 1.471 CAB EUQ 8 EUQ CAF C7 C 0 1 N N N 12.320 -18.849 37.518 12.790 -2.032 -1.918 CAF EUQ 9 EUQ CAG C8 C 0 1 Y N N 4.884 -12.698 30.133 -7.106 1.325 -2.908 CAG EUQ 10 EUQ CAH C9 C 0 1 Y N N 5.978 -11.953 29.693 -8.450 1.530 -2.641 CAH EUQ 11 EUQ CAI C10 C 0 1 Y N N 3.597 -12.331 29.776 -6.378 0.415 -2.169 CAI EUQ 12 EUQ CAJ C11 C 0 1 Y N N 5.775 -10.832 28.884 -9.074 0.830 -1.630 CAJ EUQ 13 EUQ CAK C12 C 0 1 Y N N 2.704 -18.086 28.053 0.381 2.033 1.748 CAK EUQ 14 EUQ CAL C13 C 0 1 Y N N 4.320 -16.306 28.047 0.796 3.133 -0.341 CAL EUQ 15 EUQ CAM C14 C 0 1 Y N N 1.723 -17.217 27.634 -0.885 1.688 1.318 CAM EUQ 16 EUQ CAN C15 C 0 1 Y N N 3.320 -15.408 27.616 -0.471 2.795 -0.775 CAN EUQ 17 EUQ CAP C16 C 0 1 Y N N 7.364 -19.177 32.301 6.625 1.264 -0.031 CAP EUQ 18 EUQ CAQ C17 C 0 1 N N N 9.693 -19.593 34.823 9.598 -0.700 -0.276 CAQ EUQ 19 EUQ CAR C18 C 0 1 N N N 8.582 -18.617 34.420 8.264 -0.394 -0.960 CAR EUQ 20 EUQ CAS C19 C 0 1 N N N 4.886 -18.672 28.677 2.599 3.137 1.395 CAS EUQ 21 EUQ CAT C20 C 0 1 N N N 6.814 -19.399 29.826 4.910 2.418 1.476 CAT EUQ 22 EUQ CBD C21 C 0 1 N N N 11.537 -19.657 36.458 11.806 -1.526 -0.895 CBD EUQ 23 EUQ CBE C22 C 0 1 N N N 4.342 -9.331 27.731 -9.010 -0.842 0.212 CBE EUQ 24 EUQ CBG C23 C 0 1 Y N N 3.997 -17.660 28.262 1.220 2.757 0.920 CBG EUQ 25 EUQ CBH C24 C 0 1 Y N N 2.007 -15.879 27.413 -1.316 2.068 0.054 CBH EUQ 26 EUQ CBI C25 C 0 1 Y N N 7.677 -19.005 31.025 5.857 1.314 1.083 CBI EUQ 27 EUQ CBK C26 C 0 1 Y N N 3.381 -11.215 28.975 -6.989 -0.300 -1.147 CBK EUQ 28 EUQ CBL C27 C 0 1 Y N N 4.481 -10.459 28.525 -8.349 -0.090 -0.870 CBL EUQ 29 EUQ NAV N3 N 0 1 Y N N 8.861 -18.408 30.955 6.104 0.190 1.766 NAV EUQ 30 EUQ NAW N4 N 0 1 Y N N 9.267 -18.227 32.116 6.967 -0.509 1.118 NAW EUQ 31 EUQ NAY N5 N 0 1 N N N 5.468 -8.891 27.141 -10.341 -0.730 0.396 NAY EUQ 32 EUQ NAZ N6 N 0 1 N N N 6.142 -18.216 29.262 3.552 2.081 1.028 NAZ EUQ 33 EUQ NBA N7 N 0 1 N N N 10.543 -18.980 35.857 10.555 -1.191 -1.271 NBA EUQ 34 EUQ NBB N8 N 0 1 N N N 0.936 -15.183 26.999 -2.599 1.725 -0.382 NBB EUQ 35 EUQ NBC N9 N 0 1 N N N 2.133 -10.844 28.608 -6.258 -1.218 -0.401 NBC EUQ 36 EUQ NBN N10 N 0 1 Y N N 8.405 -18.668 32.958 7.307 0.097 0.034 NBN EUQ 37 EUQ OAC O1 O 0 1 N N N 11.818 -20.835 36.204 12.138 -1.421 0.267 OAC EUQ 38 EUQ OAD O2 O 0 1 N N N 3.252 -8.765 27.640 -8.355 -1.564 0.939 OAD EUQ 39 EUQ CL5 CL1 CL 0 0 N N N -0.385 -9.614 27.777 -4.827 -3.452 1.008 CL5 EUQ 40 EUQ H1 H1 H 0 1 N N N -1.797 -11.728 26.591 -2.226 -2.305 1.413 H1 EUQ 41 EUQ H2 H2 H 0 1 N N N 12.475 -16.931 38.517 13.974 -3.098 -0.468 H2 EUQ 42 EUQ H3 H3 H 0 1 N N N 11.932 -16.838 36.808 14.836 -2.703 -1.974 H3 EUQ 43 EUQ H4 H4 H 0 1 N N N 10.800 -17.409 38.080 14.513 -1.429 -0.773 H4 EUQ 44 EUQ H5 H5 H 0 1 N N N 6.334 -7.425 25.887 -12.066 -1.260 1.464 H5 EUQ 45 EUQ H6 H6 H 0 1 N N N 4.637 -7.862 25.492 -10.842 -2.545 1.319 H6 EUQ 46 EUQ H7 H7 H 0 1 N N N 4.991 -6.843 26.928 -10.573 -1.181 2.431 H7 EUQ 47 EUQ H8 H8 H 0 1 N N N 12.241 -19.385 38.476 12.940 -1.271 -2.684 H8 EUQ 48 EUQ H9 H9 H 0 1 N N N 13.373 -18.813 37.204 12.401 -2.940 -2.378 H9 EUQ 49 EUQ H10 H10 H 0 1 N N N 5.041 -13.566 30.756 -6.626 1.878 -3.702 H10 EUQ 50 EUQ H11 H11 H 0 1 N N N 6.979 -12.242 29.977 -9.012 2.242 -3.227 H11 EUQ 51 EUQ H12 H12 H 0 1 N N N 2.757 -12.915 30.122 -5.332 0.257 -2.386 H12 EUQ 52 EUQ H13 H13 H 0 1 N N N 6.620 -10.255 28.537 -10.122 0.995 -1.426 H13 EUQ 53 EUQ H14 H14 H 0 1 N N N 2.455 -19.123 28.221 0.715 1.741 2.733 H14 EUQ 54 EUQ H15 H15 H 0 1 N N N 5.329 -15.956 28.211 1.454 3.698 -0.985 H15 EUQ 55 EUQ H16 H16 H 0 1 N N N 0.719 -17.582 27.475 -1.540 1.122 1.965 H16 EUQ 56 EUQ H17 H17 H 0 1 N N N 3.559 -14.369 27.443 -0.801 3.090 -1.760 H17 EUQ 57 EUQ H18 H18 H 0 1 N N N 6.472 -19.626 32.713 6.679 2.003 -0.816 H18 EUQ 58 EUQ H19 H19 H 0 1 N N N 9.243 -20.515 35.219 9.987 0.208 0.184 H19 EUQ 59 EUQ H20 H20 H 0 1 N N N 10.306 -19.833 33.942 9.448 -1.461 0.490 H20 EUQ 60 EUQ H21 H21 H 0 1 N N N 8.860 -17.597 34.722 8.415 0.366 -1.726 H21 EUQ 61 EUQ H22 H22 H 0 1 N N N 7.642 -18.903 34.915 7.876 -1.303 -1.421 H22 EUQ 62 EUQ H23 H23 H 0 1 N N N 4.369 -19.288 29.427 2.898 4.075 0.927 H23 EUQ 63 EUQ H24 H24 H 0 1 N N N 5.128 -19.289 27.799 2.590 3.258 2.478 H24 EUQ 64 EUQ H25 H25 H 0 1 N N N 6.055 -20.126 30.150 4.917 2.534 2.559 H25 EUQ 65 EUQ H26 H26 H 0 1 N N N 7.453 -19.854 29.055 5.225 3.351 1.008 H26 EUQ 66 EUQ H27 H27 H 0 1 N N N 6.342 -9.363 27.260 -10.863 -0.154 -0.184 H27 EUQ 67 EUQ H28 H28 H 0 1 N N N 6.716 -17.799 28.558 3.261 1.188 1.397 H28 EUQ 68 EUQ H30 H30 H 0 1 N N N 10.376 -18.030 36.121 10.289 -1.276 -2.200 H30 EUQ 69 EUQ H31 H31 H 0 1 N N N 0.252 -15.683 26.468 -3.114 2.351 -0.915 H31 EUQ 70 EUQ H32 H32 H 0 1 N N N 1.829 -9.905 28.767 -6.669 -2.048 -0.115 H32 EUQ 71 # # 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 EUQ CAB NAY SING N N 1 EUQ N1 C6 DOUB Y N 2 EUQ N1 C2 SING Y N 3 EUQ C6 C5 SING Y N 4 EUQ NBB C2 SING N N 5 EUQ NBB CBH SING N N 6 EUQ NAY CBE SING N N 7 EUQ C2 N3 DOUB Y N 8 EUQ CBH CAN DOUB Y N 9 EUQ CBH CAM SING Y N 10 EUQ C5 CL5 SING N N 11 EUQ C5 C4 DOUB Y N 12 EUQ CAN CAL SING Y N 13 EUQ CAM CAK DOUB Y N 14 EUQ OAD CBE DOUB N N 15 EUQ CBE CBL SING N N 16 EUQ N3 C4 SING Y N 17 EUQ C4 NBC SING N N 18 EUQ CAL CBG DOUB Y N 19 EUQ CAK CBG SING Y N 20 EUQ CBG CAS SING N N 21 EUQ CBL CAJ DOUB Y N 22 EUQ CBL CBK SING Y N 23 EUQ NBC CBK SING N N 24 EUQ CAS NAZ SING N N 25 EUQ CAJ CAH SING Y N 26 EUQ CBK CAI DOUB Y N 27 EUQ NAZ CAT SING N N 28 EUQ CAH CAG DOUB Y N 29 EUQ CAI CAG SING Y N 30 EUQ CAT CBI SING N N 31 EUQ NAV CBI SING Y N 32 EUQ NAV NAW DOUB Y N 33 EUQ CBI CAP DOUB Y N 34 EUQ NAW NBN SING Y N 35 EUQ CAP NBN SING Y N 36 EUQ NBN CAR SING N N 37 EUQ CAR CAQ SING N N 38 EUQ CAQ NBA SING N N 39 EUQ NBA CBD SING N N 40 EUQ OAC CBD DOUB N N 41 EUQ CBD CAF SING N N 42 EUQ CAF CAA SING N N 43 EUQ C6 H1 SING N N 44 EUQ CAA H2 SING N N 45 EUQ CAA H3 SING N N 46 EUQ CAA H4 SING N N 47 EUQ CAB H5 SING N N 48 EUQ CAB H6 SING N N 49 EUQ CAB H7 SING N N 50 EUQ CAF H8 SING N N 51 EUQ CAF H9 SING N N 52 EUQ CAG H10 SING N N 53 EUQ CAH H11 SING N N 54 EUQ CAI H12 SING N N 55 EUQ CAJ H13 SING N N 56 EUQ CAK H14 SING N N 57 EUQ CAL H15 SING N N 58 EUQ CAM H16 SING N N 59 EUQ CAN H17 SING N N 60 EUQ CAP H18 SING N N 61 EUQ CAQ H19 SING N N 62 EUQ CAQ H20 SING N N 63 EUQ CAR H21 SING N N 64 EUQ CAR H22 SING N N 65 EUQ CAS H23 SING N N 66 EUQ CAS H24 SING N N 67 EUQ CAT H25 SING N N 68 EUQ CAT H26 SING N N 69 EUQ NAY H27 SING N N 70 EUQ NAZ H28 SING N N 71 EUQ NBA H30 SING N N 72 EUQ NBB H31 SING N N 73 EUQ NBC H32 SING N N 74 # # 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 EUQ InChI InChI 1.03 "InChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35)" EUQ InChIKey InChI 1.03 NQZYJQAUOJXIDJ-UHFFFAOYSA-N EUQ SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1" EUQ SMILES CACTVS 3.385 "CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1" EUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl" EUQ SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCCn1cc(nn1)CNCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl" # _pdbx_chem_comp_identifier.comp_id EUQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EUQ "Create component" 2018-04-19 RCSB EUQ "Initial release" 2019-05-01 RCSB ##