data_7LT # _chem_comp.id 7LT _chem_comp.name "(5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H49 Cl2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-16 _chem_comp.pdbx_modified_date 2017-01-13 _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 782.797 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LT _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 5MES _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7LT C1 C1 C 0 1 N N N -10.610 0.051 -28.232 4.498 2.461 1.944 C1 7LT 1 7LT C2 C2 C 0 1 N N N -9.639 1.174 -27.883 5.296 1.157 1.919 C2 7LT 2 7LT C3 C3 C 0 1 N N N -8.471 0.752 -27.018 4.848 0.307 0.729 C3 7LT 3 7LT C7 C4 C 0 1 N N S -11.169 -4.461 -23.796 -0.196 -3.597 0.362 C7 7LT 4 7LT C8 C5 C 0 1 N N N -11.773 -5.045 -22.513 -0.930 -4.926 0.266 C8 7LT 5 7LT C9 C6 C 0 1 N N N -12.003 -6.561 -22.596 -2.370 -4.787 0.740 C9 7LT 6 7LT C10 C7 C 0 1 Y N N -11.146 -7.277 -23.618 -3.084 -3.708 -0.027 C10 7LT 7 7LT C11 C8 C 0 1 Y N N -10.322 -8.285 -23.119 -3.987 -4.036 -1.017 C11 7LT 8 7LT C12 C9 C 0 1 Y N N -9.506 -9.021 -23.964 -4.665 -3.043 -1.700 C12 7LT 9 7LT C13 C10 C 0 1 Y N N -9.492 -8.757 -25.321 -4.442 -1.715 -1.384 C13 7LT 10 7LT C14 C11 C 0 1 Y N N -10.297 -7.758 -25.847 -3.534 -1.385 -0.397 C14 7LT 11 7LT C15 C12 C 0 1 Y N N -11.134 -7.026 -25.000 -2.840 -2.368 0.280 C15 7LT 12 7LT C16 C13 C 0 1 N N N -12.063 -4.740 -25.018 -0.775 -2.729 1.437 C16 7LT 13 7LT C19 C14 C 0 1 N N R -10.645 -3.927 -28.902 -0.300 2.263 2.644 C19 7LT 14 7LT C20 C15 C 0 1 N N N -11.390 -2.592 -28.926 1.004 1.947 3.379 C20 7LT 15 7LT C21 C16 C 0 1 N N N -10.971 -1.614 -30.007 2.164 2.085 2.427 C21 7LT 16 7LT C22 C17 C 0 1 N N N -9.135 -3.702 -28.712 -0.029 2.363 1.141 C22 7LT 17 7LT C24 C18 C 0 1 Y N N -7.950 -5.464 -27.344 -1.461 4.222 0.273 C24 7LT 18 7LT C27 C19 C 0 1 Y N N -7.191 -6.850 -29.664 -3.336 2.426 -0.679 C27 7LT 19 7LT C30 C20 C 0 1 N N N -5.485 -7.347 -31.556 -5.561 1.413 -0.262 C30 7LT 20 7LT C31 C21 C 0 1 Y N N -5.039 -8.512 -32.410 -6.632 0.532 -0.851 C31 7LT 21 7LT C32 C22 C 0 1 Y N N -5.578 -8.716 -33.677 -7.520 1.049 -1.776 C32 7LT 22 7LT C33 C23 C 0 1 Y N N -5.213 -9.821 -34.435 -8.500 0.240 -2.320 C33 7LT 23 7LT C34 C24 C 0 1 Y N N -4.307 -10.737 -33.936 -8.592 -1.086 -1.940 C34 7LT 24 7LT C35 C25 C 0 1 Y N N -3.779 -10.557 -32.672 -7.703 -1.603 -1.015 C35 7LT 25 7LT CL1 CL1 CL 0 0 N N N -6.256 -6.559 -22.929 8.428 1.881 -3.662 CL1 7LT 26 7LT C41 C26 C 0 1 Y N N -6.596 -4.878 -23.239 7.589 0.601 -2.841 C41 7LT 27 7LT C40 C27 C 0 1 Y N N -6.260 -4.336 -24.462 7.998 0.203 -1.581 C40 7LT 28 7LT C39 C28 C 0 1 Y N N -6.515 -2.995 -24.697 7.330 -0.816 -0.928 C39 7LT 29 7LT C42 C29 C 0 1 Y N N -7.193 -4.115 -22.258 6.510 -0.018 -3.445 C42 7LT 30 7LT C43 C30 C 0 1 Y N N -7.450 -2.777 -22.509 5.842 -1.036 -2.791 C43 7LT 31 7LT C38 C31 C 0 1 Y N N -7.104 -2.194 -23.725 6.254 -1.437 -1.534 C38 7LT 32 7LT C37 C32 C 0 1 N N N -7.429 -0.747 -24.009 5.527 -2.549 -0.822 C37 7LT 33 7LT C4 C33 C 0 1 N N S -8.634 -0.566 -24.944 4.388 -1.960 0.013 C4 7LT 34 7LT N1 N1 N 0 1 N N N -8.651 0.773 -25.563 4.947 -1.117 1.078 N1 7LT 35 7LT C5 C34 C 0 1 N N N -9.968 -0.887 -24.270 3.573 -3.095 0.636 C5 7LT 36 7LT C6 C35 C 0 1 N N N -10.298 -2.325 -24.607 2.109 -2.880 0.348 C6 7LT 37 7LT O O1 O 0 1 N N N -10.069 -2.787 -25.724 1.727 -1.850 -0.165 O 7LT 38 7LT N2 N2 N 0 1 N N N -10.843 -3.052 -23.625 1.224 -3.863 0.674 N2 7LT 39 7LT O1 O2 O 0 1 N N N -12.798 -3.891 -25.501 -0.177 -2.618 2.486 O1 7LT 40 7LT N3 N3 N 0 1 N N R -11.957 -5.992 -25.557 -1.922 -2.074 1.279 N3 7LT 41 7LT C17 C36 C 0 1 N N N -12.755 -6.291 -26.745 -2.241 -0.988 2.214 C17 7LT 42 7LT C18 C37 C 0 1 N N N -12.283 -5.537 -27.980 -1.280 0.153 2.003 C18 7LT 43 7LT O2 O3 O 0 1 N N N -12.916 -5.610 -29.031 -0.530 0.160 1.050 O2 7LT 44 7LT N4 N4 N 0 1 N N N -11.175 -4.791 -27.848 -1.266 1.178 2.902 N4 7LT 45 7LT O3 O4 O 0 1 N N N -10.985 -1.958 -31.185 1.995 1.977 1.231 O3 7LT 46 7LT N N5 N 0 1 N N N -10.601 -0.367 -29.640 3.405 2.333 2.930 N 7LT 47 7LT C C38 C 0 1 N N N -10.194 0.626 -30.629 3.644 2.464 4.370 C 7LT 48 7LT C23 C39 C 0 1 Y N N -8.326 -4.970 -28.587 -1.265 2.865 0.440 C23 7LT 49 7LT C28 C40 C 0 1 Y N N -7.961 -5.685 -29.726 -2.202 1.967 -0.036 C28 7LT 50 7LT C26 C41 C 0 1 Y N N -6.877 -7.327 -28.392 -3.530 3.785 -0.851 C26 7LT 51 7LT CL CL2 CL 0 0 N N N -5.951 -8.782 -28.224 -4.954 4.364 -1.659 CL 7LT 52 7LT C25 C42 C 0 1 Y N N -7.227 -6.639 -27.242 -2.594 4.684 -0.370 C25 7LT 53 7LT C29 C43 C 0 1 N N N -6.923 -7.586 -30.959 -4.354 1.447 -1.203 C29 7LT 54 7LT C36 C44 C 0 1 Y N N -4.142 -9.453 -31.914 -6.724 -0.793 -0.470 C36 7LT 55 7LT H1 H1 H 0 1 N N N -11.627 0.390 -27.984 5.152 3.285 2.229 H1 7LT 56 7LT H2 H2 H 0 1 N N N -10.355 -0.824 -27.616 4.079 2.652 0.956 H2 7LT 57 7LT H3 H3 H 0 1 N N N -9.240 1.586 -28.821 6.359 1.383 1.825 H3 7LT 58 7LT H4 H4 H 0 1 N N N -10.197 1.956 -27.348 5.122 0.607 2.844 H4 7LT 59 7LT H5 H5 H 0 1 N N N -8.210 -0.278 -27.301 3.816 0.549 0.478 H5 7LT 60 7LT H6 H6 H 0 1 N N N -7.630 1.421 -27.254 5.489 0.516 -0.128 H6 7LT 61 7LT H7 H7 H 0 1 N N N -10.225 -4.999 -23.971 -0.249 -3.080 -0.595 H7 7LT 62 7LT H8 H8 H 0 1 N N N -11.088 -4.839 -21.677 -0.925 -5.264 -0.770 H8 7LT 63 7LT H9 H9 H 0 1 N N N -12.739 -4.553 -22.325 -0.420 -5.663 0.887 H9 7LT 64 7LT H10 H10 H 0 1 N N N -13.059 -6.734 -22.853 -2.889 -5.734 0.594 H10 7LT 65 7LT H11 H11 H 0 1 N N N -11.791 -6.994 -21.607 -2.376 -4.534 1.801 H11 7LT 66 7LT H12 H12 H 0 1 N N N -10.319 -8.495 -22.060 -4.165 -5.073 -1.260 H12 7LT 67 7LT H13 H13 H 0 1 N N N -8.879 -9.803 -23.561 -5.367 -3.304 -2.478 H13 7LT 68 7LT H14 H14 H 0 1 N N N -8.851 -9.331 -25.974 -4.976 -0.937 -1.909 H14 7LT 69 7LT H15 H15 H 0 1 N N N -10.277 -7.547 -26.906 -3.365 -0.346 -0.152 H15 7LT 70 7LT H16 H16 H 0 1 N N N -10.795 -4.418 -29.875 -0.706 3.208 3.005 H16 7LT 71 7LT H17 H17 H 0 1 N N N -11.236 -2.103 -27.953 1.131 2.641 4.209 H17 7LT 72 7LT H18 H18 H 0 1 N N N -12.460 -2.807 -29.063 0.967 0.927 3.761 H18 7LT 73 7LT H19 H19 H 0 1 N N N -8.759 -3.139 -29.579 0.795 3.054 0.965 H19 7LT 74 7LT H20 H20 H 0 1 N N N -8.988 -3.109 -27.797 0.234 1.378 0.754 H20 7LT 75 7LT H21 H21 H 0 1 N N N -8.225 -4.926 -26.449 -0.730 4.924 0.649 H21 7LT 76 7LT H22 H22 H 0 1 N N N -4.772 -7.216 -30.729 -5.950 2.423 -0.134 H22 7LT 77 7LT H23 H23 H 0 1 N N N -5.501 -6.437 -32.173 -5.255 1.016 0.706 H23 7LT 78 7LT H24 H24 H 0 1 N N N -6.288 -8.007 -34.075 -7.449 2.085 -2.074 H24 7LT 79 7LT H25 H25 H 0 1 N N N -5.639 -9.965 -35.417 -9.194 0.643 -3.043 H25 7LT 80 7LT H26 H26 H 0 1 N N N -4.013 -11.589 -34.531 -9.358 -1.718 -2.364 H26 7LT 81 7LT H27 H27 H 0 1 N N N -3.081 -11.278 -32.273 -7.775 -2.638 -0.718 H27 7LT 82 7LT H28 H28 H 0 1 N N N -5.804 -4.949 -25.226 8.838 0.688 -1.107 H28 7LT 83 7LT H29 H29 H 0 1 N N N -6.252 -2.564 -25.652 7.648 -1.126 0.056 H29 7LT 84 7LT H30 H30 H 0 1 N N N -7.457 -4.554 -21.307 6.187 0.296 -4.427 H30 7LT 85 7LT H31 H31 H 0 1 N N N -7.927 -2.176 -21.749 4.999 -1.519 -3.263 H31 7LT 86 7LT H32 H32 H 0 1 N N N -6.551 -0.277 -24.477 5.118 -3.244 -1.556 H32 7LT 87 7LT H33 H33 H 0 1 N N N -7.649 -0.245 -23.055 6.221 -3.077 -0.169 H33 7LT 88 7LT H34 H34 H 0 1 N N N -8.510 -1.297 -25.756 3.743 -1.357 -0.626 H34 7LT 89 7LT H35 H35 H 0 1 N N N -7.913 1.316 -25.161 5.902 -1.374 1.280 H35 7LT 90 7LT H37 H37 H 0 1 N N N -9.880 -0.765 -23.180 3.891 -4.047 0.211 H37 7LT 91 7LT H38 H38 H 0 1 N N N -10.755 -0.219 -24.652 3.733 -3.107 1.714 H38 7LT 92 7LT H39 H39 H 0 1 N N N -11.032 -2.614 -22.746 1.509 -4.692 1.088 H39 7LT 93 7LT H40 H40 H 0 1 N N N -13.801 -6.016 -26.544 -3.260 -0.642 2.035 H40 7LT 94 7LT H41 H41 H 0 1 N N N -12.692 -7.370 -26.947 -2.155 -1.352 3.237 H41 7LT 95 7LT H42 H42 H 0 1 N N N -10.683 -4.828 -26.978 -1.859 1.192 3.670 H42 7LT 96 7LT H43 H43 H 0 1 N N N -9.935 1.566 -30.120 2.705 2.334 4.907 H43 7LT 97 7LT H44 H44 H 0 1 N N N -9.318 0.255 -31.182 4.355 1.703 4.691 H44 7LT 98 7LT H45 H45 H 0 1 N N N -11.022 0.805 -31.331 4.050 3.453 4.582 H45 7LT 99 7LT H46 H46 H 0 1 N N N -8.285 -5.326 -30.692 -2.049 0.905 0.095 H46 7LT 100 7LT H47 H47 H 0 1 N N N -6.938 -7.017 -26.273 -2.750 5.745 -0.497 H47 7LT 101 7LT H48 H48 H 0 1 N N N -7.664 -7.256 -31.702 -4.677 1.756 -2.197 H48 7LT 102 7LT H49 H49 H 0 1 N N N -7.044 -8.664 -30.774 -3.909 0.454 -1.258 H49 7LT 103 7LT H50 H50 H 0 1 N N N -3.723 -9.322 -30.927 -6.028 -1.198 0.249 H50 7LT 104 # 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 7LT C33 C34 DOUB Y N 1 7LT C33 C32 SING Y N 2 7LT C34 C35 SING Y N 3 7LT C32 C31 DOUB Y N 4 7LT C35 C36 DOUB Y N 5 7LT C31 C36 SING Y N 6 7LT C31 C30 SING N N 7 7LT C30 C29 SING N N 8 7LT O3 C21 DOUB N N 9 7LT C29 C27 SING N N 10 7LT C N SING N N 11 7LT C21 N SING N N 12 7LT C21 C20 SING N N 13 7LT C28 C27 DOUB Y N 14 7LT C28 C23 SING Y N 15 7LT C27 C26 SING Y N 16 7LT N C1 SING N N 17 7LT O2 C18 DOUB N N 18 7LT C20 C19 SING N N 19 7LT C19 C22 SING N N 20 7LT C19 N4 SING N N 21 7LT C22 C23 SING N N 22 7LT C23 C24 DOUB Y N 23 7LT C26 CL SING N N 24 7LT C26 C25 DOUB Y N 25 7LT C1 C2 SING N N 26 7LT C18 N4 SING N N 27 7LT C18 C17 SING N N 28 7LT C2 C3 SING N N 29 7LT C24 C25 SING Y N 30 7LT C3 N1 SING N N 31 7LT C17 N3 SING N N 32 7LT C14 C13 DOUB Y N 33 7LT C14 C15 SING Y N 34 7LT O C6 DOUB N N 35 7LT N1 C4 SING N N 36 7LT N3 C16 SING N N 37 7LT N3 C15 SING N N 38 7LT O1 C16 DOUB N N 39 7LT C13 C12 SING Y N 40 7LT C16 C7 SING N N 41 7LT C15 C10 DOUB Y N 42 7LT C4 C5 SING N N 43 7LT C4 C37 SING N N 44 7LT C39 C40 DOUB Y N 45 7LT C39 C38 SING Y N 46 7LT C6 C5 SING N N 47 7LT C6 N2 SING N N 48 7LT C40 C41 SING Y N 49 7LT C37 C38 SING N N 50 7LT C12 C11 DOUB Y N 51 7LT C7 N2 SING N N 52 7LT C7 C8 SING N N 53 7LT C38 C43 DOUB Y N 54 7LT C10 C11 SING Y N 55 7LT C10 C9 SING N N 56 7LT C41 CL1 SING N N 57 7LT C41 C42 DOUB Y N 58 7LT C9 C8 SING N N 59 7LT C43 C42 SING Y N 60 7LT C1 H1 SING N N 61 7LT C1 H2 SING N N 62 7LT C2 H3 SING N N 63 7LT C2 H4 SING N N 64 7LT C3 H5 SING N N 65 7LT C3 H6 SING N N 66 7LT C7 H7 SING N N 67 7LT C8 H8 SING N N 68 7LT C8 H9 SING N N 69 7LT C9 H10 SING N N 70 7LT C9 H11 SING N N 71 7LT C11 H12 SING N N 72 7LT C12 H13 SING N N 73 7LT C13 H14 SING N N 74 7LT C14 H15 SING N N 75 7LT C19 H16 SING N N 76 7LT C20 H17 SING N N 77 7LT C20 H18 SING N N 78 7LT C22 H19 SING N N 79 7LT C22 H20 SING N N 80 7LT C24 H21 SING N N 81 7LT C30 H22 SING N N 82 7LT C30 H23 SING N N 83 7LT C32 H24 SING N N 84 7LT C33 H25 SING N N 85 7LT C34 H26 SING N N 86 7LT C35 H27 SING N N 87 7LT C40 H28 SING N N 88 7LT C39 H29 SING N N 89 7LT C42 H30 SING N N 90 7LT C43 H31 SING N N 91 7LT C37 H32 SING N N 92 7LT C37 H33 SING N N 93 7LT C4 H34 SING N N 94 7LT N1 H35 SING N N 95 7LT C5 H37 SING N N 96 7LT C5 H38 SING N N 97 7LT N2 H39 SING N N 98 7LT C17 H40 SING N N 99 7LT C17 H41 SING N N 100 7LT N4 H42 SING N N 101 7LT C H43 SING N N 102 7LT C H44 SING N N 103 7LT C H45 SING N N 104 7LT C28 H46 SING N N 105 7LT C25 H47 SING N N 106 7LT C29 H48 SING N N 107 7LT C29 H49 SING N N 108 7LT C36 H50 SING N N 109 # 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 7LT InChI InChI 1.03 ;InChI=1S/C44H49Cl2N5O4/c1-50-23-7-22-47-36(25-31-13-18-35(45)19-14-31)27-41(52)49-39-21-17-33-10-5-6-11-40(33)51(44(39)55)29-42(53)48-37(28-43(50)54)26-32-15-20-38(46)34(24-32)16-12-30-8-3-2-4-9-30/h2-6,8-11,13-15,18-20,24,36-37,39,47H,7,12,16-17,21-23,25-29H2,1H3,(H,48,53)(H,49,52)/t36-,37+,39-/m0/s1 ; 7LT InChIKey InChI 1.03 OWZLWLCCVAZXNM-UIJXAYEMSA-N 7LT SMILES_CANONICAL CACTVS 3.385 "CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6" 7LT SMILES CACTVS 3.385 "CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6" 7LT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl" 7LT SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl" # 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 7LT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LT "Create component" 2016-11-16 EBI 7LT "Initial release" 2017-01-18 RCSB #