data_E9D # _chem_comp.id E9D _chem_comp.name "Heteroaryldihydropyrimidine tetramethylrodamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H48 Cl F N8 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HAP-TAMRA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2022-04-05 _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 939.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9D _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 6BVF _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 E9D C10 C1 C 0 1 Y N N 129.063 197.008 308.845 -9.337 1.957 -1.487 C10 E9D 1 E9D C13 C2 C 0 1 Y N N 131.287 196.962 310.428 -11.494 0.561 -2.570 C13 E9D 2 E9D C15 C3 C 0 1 Y N N 129.395 197.575 304.704 -6.330 0.374 0.182 C15 E9D 3 E9D C17 C4 C 0 1 Y N N 127.335 196.723 303.871 -5.463 2.043 1.702 C17 E9D 4 E9D C20 C5 C 0 1 N N N 128.156 194.670 306.897 -9.212 2.096 1.912 C20 E9D 5 E9D C21 C6 C 0 1 N N N 130.120 198.604 313.082 -13.204 1.798 -4.433 C21 E9D 6 E9D C22 C7 C 0 1 N N N 129.732 196.134 313.318 -11.616 3.776 -4.483 C22 E9D 7 E9D C24 C8 C 0 1 N N N 136.466 194.933 304.262 -11.302 -5.801 0.807 C24 E9D 8 E9D C26 C9 C 0 1 Y N N 118.304 191.028 293.902 11.460 2.139 -2.470 C26 E9D 9 E9D C28 C10 C 0 1 Y N N 120.688 191.051 294.088 10.534 0.290 -1.250 C28 E9D 10 E9D C01 C11 C 0 1 N N N 134.692 196.151 305.558 -9.828 -3.900 1.068 C01 E9D 11 E9D C02 C12 C 0 1 N N N 133.681 196.146 304.609 -8.679 -3.239 1.685 C02 E9D 12 E9D C03 C13 C 0 1 N N N 132.360 196.296 304.971 -8.348 -1.979 1.323 C03 E9D 13 E9D C04 C14 C 0 1 N N N 131.981 196.469 306.284 -9.111 -1.303 0.347 C04 E9D 14 E9D C05 C15 C 0 1 N N N 133.000 196.477 307.236 -10.262 -1.956 -0.276 C05 E9D 15 E9D C06 C16 C 0 1 N N N 134.335 196.322 306.892 -10.594 -3.227 0.092 C06 E9D 16 E9D C07 C17 C 0 1 N N N 130.566 196.642 306.754 -8.779 0.008 -0.041 C07 E9D 17 E9D C08 C18 C 0 1 Y N N 130.315 196.818 308.207 -9.617 0.652 -1.060 C08 E9D 18 E9D C09 C19 C 0 1 Y N N 131.392 196.811 309.074 -10.707 -0.052 -1.608 C09 E9D 19 E9D C11 C20 C 0 1 Y N N 128.983 197.149 310.236 -10.121 2.546 -2.434 C11 E9D 20 E9D C12 C21 C 0 1 Y N N 130.092 197.133 311.044 -11.200 1.853 -2.985 C12 E9D 21 E9D C14 C22 C 0 1 Y N N 129.394 196.643 305.743 -7.629 0.712 0.556 C14 E9D 22 E9D C16 C23 C 0 1 Y N N 128.377 197.616 303.771 -5.248 1.039 0.755 C16 E9D 23 E9D C18 C24 C 0 1 Y N N 127.300 195.801 304.893 -6.747 2.391 2.070 C18 E9D 24 E9D C19 C25 C 0 1 Y N N 128.318 195.745 305.822 -7.839 1.730 1.509 C19 E9D 25 E9D C23 C26 C 0 1 N N N 137.081 196.901 305.700 -9.358 -5.837 2.438 C23 E9D 26 E9D C25 C27 C 0 1 N N N 128.387 198.617 302.615 -3.867 0.681 0.359 C25 E9D 27 E9D C27 C28 C 0 1 Y N N 119.442 191.133 294.658 10.405 1.570 -1.791 C27 E9D 28 E9D C29 C29 C 0 1 Y N N 120.811 190.851 292.735 11.734 -0.408 -1.401 C29 E9D 29 E9D C30 C30 C 0 1 Y N N 119.666 190.745 291.972 12.781 0.167 -2.094 C30 E9D 30 E9D C31 C31 C 0 1 Y N N 118.414 190.833 292.549 12.648 1.440 -2.623 C31 E9D 31 E9D C32 C32 C 0 1 Y N N 121.824 191.182 295.082 9.404 -0.325 -0.519 C32 E9D 32 E9D C33 C33 C 0 1 Y N N 122.783 192.145 295.107 8.766 0.368 0.534 C33 E9D 33 E9D C34 C34 C 0 1 Y N N 123.707 192.113 296.128 7.702 -0.263 1.190 C34 E9D 34 E9D C35 C35 C 0 1 Y N N 122.668 190.254 296.998 7.960 -2.094 -0.189 C35 E9D 35 E9D C36 C36 C 0 1 Y N N 122.504 189.168 298.028 7.509 -3.452 -0.581 C36 E9D 36 E9D C37 C37 C 0 1 Y N N 123.317 187.649 299.567 6.072 -5.226 -0.249 C37 E9D 37 E9D C38 C38 C 0 1 Y N N 122.021 187.266 299.851 6.660 -5.944 -1.276 C38 E9D 38 E9D C39 C39 C 0 1 Y N N 120.980 187.830 299.221 7.720 -5.386 -1.975 C39 E9D 39 E9D C40 C40 C 0 1 Y N N 121.208 188.786 298.310 8.151 -4.119 -1.621 C40 E9D 40 E9D C41 C41 C 0 1 N N N 122.864 193.220 294.027 9.207 1.716 0.930 C41 E9D 41 E9D C42 C42 C 0 1 N N N 124.872 192.599 292.981 10.541 3.214 2.226 C42 E9D 42 E9D C43 C43 C 0 1 N N N 124.831 193.134 296.237 6.984 0.428 2.319 C43 E9D 43 E9D C44 C44 C 0 1 N N N 125.199 195.172 296.669 5.284 2.081 2.813 C44 E9D 44 E9D C45 C45 C 0 1 N N N 124.720 196.493 297.253 4.244 3.005 2.172 C45 E9D 45 E9D C46 C46 C 0 1 N N N 123.913 195.012 299.109 3.782 1.182 0.488 C46 E9D 46 E9D C47 C47 C 0 1 N N N 124.479 193.915 298.213 4.841 0.330 1.195 C47 E9D 47 E9D C48 C48 C 0 1 N N N 124.760 197.328 299.601 1.947 2.329 1.641 C48 E9D 48 E9D C49 C49 C 0 1 N N N 125.333 198.662 299.129 0.968 1.470 0.882 C49 E9D 49 E9D C50 C50 C 0 1 N N N 126.844 198.792 299.297 -0.459 1.840 1.291 C50 E9D 50 E9D C51 C51 C 0 1 N N N 127.257 199.561 300.552 -1.453 0.969 0.520 C51 E9D 51 E9D F01 F1 F 0 1 N N N 117.289 190.728 291.787 13.679 2.003 -3.290 F01 E9D 52 E9D N01 N1 N 1 1 N N N 136.080 195.992 305.175 -10.151 -5.136 1.425 N01 E9D 53 E9D N02 N2 N 0 1 N N N 129.984 197.291 312.482 -11.992 2.464 -3.950 N02 E9D 54 E9D N03 N3 N 0 1 Y N N 123.642 191.168 297.066 7.337 -1.472 0.805 N03 E9D 55 E9D N04 N4 N 0 1 Y N N 121.785 190.303 296.025 8.967 -1.538 -0.844 N04 E9D 56 E9D N05 N5 N 0 1 Y N N 123.560 188.610 298.653 6.502 -4.023 0.067 N05 E9D 57 E9D N06 N6 N 0 1 N N N 124.412 194.167 296.930 5.862 1.209 1.781 N06 E9D 58 E9D N07 N7 N 0 1 N N N 124.462 196.274 298.656 3.271 2.178 1.441 N07 E9D 59 E9D N08 N8 N 0 1 N N N 127.277 198.643 301.673 -2.819 1.323 0.912 N08 E9D 60 E9D O01 O1 O 0 1 N N N 132.752 196.646 308.650 -10.993 -1.310 -1.209 O01 E9D 61 E9D O02 O2 O 0 1 N N N 129.149 194.015 307.302 -9.392 2.979 2.739 O02 E9D 62 E9D O03 O3 O -1 1 N N N 127.017 194.443 307.381 -10.169 1.516 1.419 O03 E9D 63 E9D O04 O4 O 0 1 N N N 129.308 199.345 302.469 -3.678 -0.191 -0.466 O04 E9D 64 E9D O05 O5 O 0 1 N N N 121.882 193.727 293.627 8.644 2.696 0.483 O05 E9D 65 E9D O06 O6 O 0 1 N N N 124.084 193.630 293.486 10.236 1.863 1.788 O06 E9D 66 E9D O07 O7 O 0 1 N N N 124.552 197.154 300.748 1.543 3.155 2.431 O07 E9D 67 E9D CL1 CL1 CL 0 0 N N N 122.399 190.727 291.945 11.904 -2.001 -0.732 CL1 E9D 68 E9D H10 H1 H 0 1 N N N 128.161 197.044 308.252 -8.503 2.497 -1.063 H10 E9D 69 E9D H13 H2 H 0 1 N N N 132.186 196.945 311.027 -12.331 0.032 -3.002 H13 E9D 70 E9D H15 H3 H 0 1 N N N 130.210 198.280 304.628 -6.162 -0.405 -0.547 H15 E9D 71 E9D H17 H4 H 0 1 N N N 126.538 196.745 303.142 -4.621 2.557 2.139 H17 E9D 72 E9D H1 H5 H 0 1 N N N 130.009 198.522 314.173 -14.052 2.090 -3.814 H1 E9D 73 E9D H2 H6 H 0 1 N N N 131.112 199.015 312.844 -13.391 2.089 -5.467 H2 E9D 74 E9D H3 H7 H 0 1 N N N 129.342 199.272 312.683 -13.070 0.717 -4.379 H3 E9D 75 E9D H4 H8 H 0 1 N N N 129.683 196.446 314.372 -10.744 4.150 -3.946 H4 E9D 76 E9D H5 H9 H 0 1 N N N 128.777 195.673 313.027 -11.377 3.682 -5.543 H5 E9D 77 E9D H6 H10 H 0 1 N N N 130.545 195.405 313.189 -12.446 4.471 -4.358 H6 E9D 78 E9D H7 H11 H 0 1 N N N 137.552 194.972 304.092 -11.146 -5.870 -0.269 H7 E9D 79 E9D H8 H12 H 0 1 N N N 136.198 193.959 304.696 -11.410 -6.802 1.224 H8 E9D 80 E9D H9 H13 H 0 1 N N N 135.940 195.065 303.305 -12.205 -5.224 1.007 H9 E9D 81 E9D H26 H14 H 0 1 N N N 117.331 191.098 294.366 11.361 3.130 -2.889 H26 E9D 82 E9D H02 H15 H 0 1 N N N 133.934 196.022 303.566 -8.096 -3.757 2.432 H02 E9D 83 E9D H03 H16 H 0 1 N N N 131.600 196.277 304.204 -7.500 -1.490 1.780 H03 E9D 84 E9D H06 H17 H 0 1 N N N 135.096 196.334 307.658 -11.441 -3.718 -0.363 H06 E9D 85 E9D H11 H18 H 0 1 N N N 128.011 197.275 310.690 -9.907 3.553 -2.758 H11 E9D 86 E9D H18 H19 H 0 1 N N N 126.468 195.116 304.968 -6.906 3.176 2.794 H18 E9D 87 E9D H12 H20 H 0 1 N N N 136.600 197.629 306.370 -8.550 -6.384 1.952 H12 E9D 88 E9D H14 H21 H 0 1 N N N 137.836 196.330 306.260 -8.938 -5.113 3.136 H14 E9D 89 E9D H16 H22 H 0 1 N N N 137.566 197.432 304.868 -9.995 -6.536 2.980 H16 E9D 90 E9D H27 H23 H 0 1 N N N 119.357 191.283 295.724 9.479 2.114 -1.676 H27 E9D 91 E9D H30 H24 H 0 1 N N N 119.750 190.591 290.906 13.708 -0.374 -2.215 H30 E9D 92 E9D H37 H25 H 0 1 N N N 124.141 187.176 300.080 5.246 -5.657 0.297 H37 E9D 93 E9D H38 H26 H 0 1 N N N 121.843 186.501 300.592 6.298 -6.929 -1.530 H38 E9D 94 E9D H39 H27 H 0 1 N N N 119.971 187.518 299.445 8.196 -5.927 -2.780 H39 E9D 95 E9D H40 H28 H 0 1 N N N 120.381 189.256 297.798 8.974 -3.654 -2.144 H40 E9D 96 E9D H19 H29 H 0 1 N N N 125.807 193.015 292.578 11.434 3.200 2.850 H19 E9D 97 E9D H20 H30 H 0 1 N N N 125.104 191.887 293.787 10.716 3.847 1.356 H20 E9D 98 E9D H21 H31 H 0 1 N N N 124.327 192.080 292.179 9.703 3.608 2.800 H21 E9D 99 E9D H22 H32 H 0 1 N N N 125.694 192.678 296.743 6.605 -0.317 3.020 H22 E9D 100 E9D H23 H33 H 0 1 N N N 125.128 193.463 295.230 7.675 1.094 2.836 H23 E9D 101 E9D H24 H34 H 0 1 N N N 126.194 194.950 297.082 6.074 2.681 3.265 H24 E9D 102 E9D H25 H35 H 0 1 N N N 125.272 195.281 295.577 4.806 1.471 3.579 H25 E9D 103 E9D H28 H36 H 0 1 N N N 125.496 197.263 297.129 3.731 3.574 2.948 H28 E9D 104 E9D H29 H37 H 0 1 N N N 123.798 196.816 296.747 4.737 3.688 1.479 H29 E9D 105 E9D H31 H38 H 0 1 N N N 122.816 195.031 299.032 4.231 1.689 -0.366 H31 E9D 106 E9D H32 H39 H 0 1 N N N 124.204 194.830 300.154 2.967 0.544 0.148 H32 E9D 107 E9D H33 H40 H 0 1 N N N 123.919 192.989 298.410 4.370 -0.256 1.984 H33 E9D 108 E9D H34 H41 H 0 1 N N N 125.536 193.768 298.478 5.309 -0.341 0.475 H34 E9D 109 E9D H35 H42 H 0 1 N N N 124.852 199.466 299.705 1.094 1.636 -0.188 H35 E9D 110 E9D H36 H43 H 0 1 N N N 125.094 198.781 298.062 1.151 0.421 1.111 H36 E9D 111 E9D H41 H44 H 0 1 N N N 127.276 197.782 299.350 -0.585 1.675 2.361 H41 E9D 112 E9D H42 H45 H 0 1 N N N 127.247 199.317 298.419 -0.642 2.890 1.062 H42 E9D 113 E9D H43 H46 H 0 1 N N N 128.259 199.993 300.409 -1.327 1.134 -0.550 H43 E9D 114 E9D H44 H47 H 0 1 N N N 126.535 200.367 300.747 -1.270 -0.081 0.750 H44 E9D 115 E9D H51 H49 H 0 1 N N N 126.511 198.013 301.803 -2.970 2.020 1.570 H51 E9D 116 # # 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 E9D F01 C31 SING N N 1 E9D CL1 C29 SING N N 2 E9D C30 C31 DOUB Y N 3 E9D C30 C29 SING Y N 4 E9D C31 C26 SING Y N 5 E9D C29 C28 DOUB Y N 6 E9D C42 O06 SING N N 7 E9D O06 C41 SING N N 8 E9D O05 C41 DOUB N N 9 E9D C26 C27 DOUB Y N 10 E9D C41 C33 SING N N 11 E9D C28 C27 SING Y N 12 E9D C28 C32 SING N N 13 E9D C32 C33 DOUB Y N 14 E9D C32 N04 SING Y N 15 E9D C33 C34 SING Y N 16 E9D N04 C35 DOUB Y N 17 E9D C34 C43 SING N N 18 E9D C34 N03 DOUB Y N 19 E9D C43 N06 SING N N 20 E9D C44 N06 SING N N 21 E9D C44 C45 SING N N 22 E9D N06 C47 SING N N 23 E9D C35 N03 SING Y N 24 E9D C35 C36 SING N N 25 E9D C45 N07 SING N N 26 E9D C36 C40 DOUB Y N 27 E9D C36 N05 SING Y N 28 E9D C47 C46 SING N N 29 E9D C40 C39 SING Y N 30 E9D N05 C37 DOUB Y N 31 E9D N07 C46 SING N N 32 E9D N07 C48 SING N N 33 E9D C49 C50 SING N N 34 E9D C49 C48 SING N N 35 E9D C39 C38 DOUB Y N 36 E9D C50 C51 SING N N 37 E9D C37 C38 SING Y N 38 E9D C48 O07 DOUB N N 39 E9D C51 N08 SING N N 40 E9D N08 C25 SING N N 41 E9D O04 C25 DOUB N N 42 E9D C25 C16 SING N N 43 E9D C16 C17 DOUB Y N 44 E9D C16 C15 SING Y N 45 E9D C17 C18 SING Y N 46 E9D C24 N01 SING N N 47 E9D C02 C03 DOUB N N 48 E9D C02 C01 SING N N 49 E9D C15 C14 DOUB Y N 50 E9D C18 C19 DOUB Y N 51 E9D C03 C04 SING N N 52 E9D N01 C01 DOUB N N 53 E9D N01 C23 SING N N 54 E9D C01 C06 SING N N 55 E9D C14 C19 SING Y N 56 E9D C14 C07 SING N N 57 E9D C19 C20 SING N N 58 E9D C04 C07 DOUB N N 59 E9D C04 C05 SING N N 60 E9D C07 C08 SING N N 61 E9D C06 C05 DOUB N N 62 E9D C20 O02 DOUB N N 63 E9D C20 O03 SING N N 64 E9D C05 O01 SING N N 65 E9D C08 C10 DOUB Y N 66 E9D C08 C09 SING Y N 67 E9D O01 C09 SING N N 68 E9D C10 C11 SING Y N 69 E9D C09 C13 DOUB Y N 70 E9D C11 C12 DOUB Y N 71 E9D C13 C12 SING Y N 72 E9D C12 N02 SING N N 73 E9D N02 C21 SING N N 74 E9D N02 C22 SING N N 75 E9D C10 H10 SING N N 76 E9D C13 H13 SING N N 77 E9D C15 H15 SING N N 78 E9D C17 H17 SING N N 79 E9D C21 H1 SING N N 80 E9D C21 H2 SING N N 81 E9D C21 H3 SING N N 82 E9D C22 H4 SING N N 83 E9D C22 H5 SING N N 84 E9D C22 H6 SING N N 85 E9D C24 H7 SING N N 86 E9D C24 H8 SING N N 87 E9D C24 H9 SING N N 88 E9D C26 H26 SING N N 89 E9D C02 H02 SING N N 90 E9D C03 H03 SING N N 91 E9D C06 H06 SING N N 92 E9D C11 H11 SING N N 93 E9D C18 H18 SING N N 94 E9D C23 H12 SING N N 95 E9D C23 H14 SING N N 96 E9D C23 H16 SING N N 97 E9D C27 H27 SING N N 98 E9D C30 H30 SING N N 99 E9D C37 H37 SING N N 100 E9D C38 H38 SING N N 101 E9D C39 H39 SING N N 102 E9D C40 H40 SING N N 103 E9D C42 H19 SING N N 104 E9D C42 H20 SING N N 105 E9D C42 H21 SING N N 106 E9D C43 H22 SING N N 107 E9D C43 H23 SING N N 108 E9D C44 H24 SING N N 109 E9D C44 H25 SING N N 110 E9D C45 H28 SING N N 111 E9D C45 H29 SING N N 112 E9D C46 H31 SING N N 113 E9D C46 H32 SING N N 114 E9D C47 H33 SING N N 115 E9D C47 H34 SING N N 116 E9D C49 H35 SING N N 117 E9D C49 H36 SING N N 118 E9D C50 H41 SING N N 119 E9D C50 H42 SING N N 120 E9D C51 H43 SING N N 121 E9D C51 H44 SING N N 122 E9D N08 H51 SING N N 123 # # 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 E9D SMILES ACDLabs 12.01 "O=C(OC)c1c(nc(nc1CN1CCN(CC1)C(=O)CCCNC(=O)c1cc(C=2c3ccc(cc3OC3=CC(\C=CC=23)=[N+](/C)C)N(C)C)c(cc1)C([O-])=O)c1ccccn1)c1ccc(F)cc1Cl" E9D InChI InChI 1.03 "InChI=1S/C51H48ClFN8O7/c1-58(2)32-13-17-36-42(27-32)68-43-28-33(59(3)4)14-18-37(43)45(36)38-25-30(11-15-34(38)50(64)65)49(63)55-20-8-10-44(62)61-23-21-60(22-24-61)29-41-46(51(66)67-5)47(35-16-12-31(53)26-39(35)52)57-48(56-41)40-9-6-7-19-54-40/h6-7,9,11-19,25-28H,8,10,20-24,29H2,1-5H3,(H-,55,63,64,65)" E9D InChIKey InChI 1.03 PZTNESDVJNEZKJ-UHFFFAOYSA-N E9D SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1c(CN2CCN(CC2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)nc(nc1c7ccc(F)cc7Cl)c8ccccn8" E9D SMILES CACTVS 3.385 "COC(=O)c1c(CN2CCN(CC2)C(=O)CCCNC(=O)c3ccc(C([O-])=O)c(c3)C4=C5C=CC(C=C5Oc6cc(ccc46)N(C)C)=[N+](C)C)nc(nc1c7ccc(F)cc7Cl)c8ccccn8" E9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCCCC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8ccc(cc8Cl)F)C(=O)OC" E9D SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)[O-])C(=O)NCCCC(=O)N5CCN(CC5)Cc6c(c(nc(n6)c7ccccn7)c8ccc(cc8Cl)F)C(=O)OC" # # 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 E9D "SYSTEMATIC NAME" ACDLabs 12.01 "(2P)-4-{[4-(4-{[(2M,6M)-6-(2-chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(pyridin-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)-4-oxobutyl]carbamoyl}-2-{[4aP,9(9a)P]-6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl}benzoate" E9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[4-[4-[[6-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-pyridin-2-yl-pyrimidin-4-yl]methyl]piperazin-1-yl]-4-oxidanylidene-butyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E9D _pdbx_chem_comp_synonyms.name HAP-TAMRA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E9D "Create component" 2017-12-13 RCSB E9D "Initial release" 2018-02-07 RCSB E9D "Modify synonyms" 2021-03-01 PDBE E9D "Other modification" 2022-04-05 RCSB ##