data_7LW # _chem_comp.id 7LW _chem_comp.name "(5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H43 Cl2 N5 O6 S" _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 756.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LW _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 5MEV _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 7LW C1 C1 C 0 1 N N N 95.876 34.637 54.589 -2.952 -1.927 2.815 C1 7LW 1 7LW C2 C2 C 0 1 N N N 97.312 34.819 55.060 -3.655 -0.569 2.795 C2 7LW 2 7LW C3 C3 C 0 1 N N N 97.514 35.817 56.189 -3.356 0.141 1.473 C3 7LW 3 7LW O4 O1 O 0 1 N N N 100.075 28.064 60.489 -7.063 -2.158 -3.059 O4 7LW 4 7LW O5 O2 O 0 1 N N N 99.807 28.954 62.767 -8.228 -2.108 -0.878 O5 7LW 5 7LW C7 C4 C 0 1 N N S 94.536 30.275 59.511 1.805 3.535 -0.095 C7 7LW 6 7LW C8 C5 C 0 1 N N N 93.844 29.786 60.794 2.615 4.781 -0.421 C8 7LW 7 7LW C9 C6 C 0 1 N N N 93.293 28.353 60.670 4.099 4.546 -0.178 C9 7LW 8 7LW C10 C7 C 0 1 Y N N 94.177 27.429 59.867 4.583 3.349 -0.951 C10 7LW 9 7LW C11 C8 C 0 1 Y N N 94.849 26.411 60.537 5.328 3.514 -2.099 C11 7LW 10 7LW C12 C9 C 0 1 Y N N 95.720 25.567 59.863 5.795 2.411 -2.791 C12 7LW 11 7LW C13 C10 C 0 1 Y N N 95.948 25.741 58.515 5.519 1.138 -2.325 C13 7LW 12 7LW C14 C11 C 0 1 Y N N 95.329 26.775 57.830 4.770 0.972 -1.177 C14 7LW 13 7LW C15 C12 C 0 1 Y N N 94.423 27.601 58.497 4.287 2.066 -0.487 C15 7LW 14 7LW C16 C13 C 0 1 N N N 93.752 29.962 58.229 2.483 2.703 0.951 C16 7LW 15 7LW C19 C14 C 0 1 N N R 95.740 30.356 54.521 1.896 -2.094 2.763 C19 7LW 16 7LW C20 C15 C 0 1 N N N 95.117 31.728 54.255 0.753 -1.598 3.651 C20 7LW 17 7LW C21 C16 C 0 1 N N N 95.865 32.565 53.234 -0.550 -1.717 2.904 C21 7LW 18 7LW C22 C17 C 0 1 N N N 97.202 30.486 54.978 1.377 -2.333 1.344 C22 7LW 19 7LW C24 C18 C 0 1 Y N N 98.049 28.841 56.697 3.276 -3.865 0.791 C24 7LW 20 7LW C27 C19 C 0 1 Y N N 98.923 27.118 54.721 3.853 -2.434 -1.505 C27 7LW 21 7LW C30 C20 C 0 1 Y N N 98.435 32.915 59.750 -5.031 1.818 -0.663 C30 7LW 22 7LW C31 C21 C 0 1 Y N N 98.108 32.603 61.062 -6.020 1.342 0.177 C31 7LW 23 7LW C32 C22 C 0 1 Y N N 98.353 31.345 61.583 -6.870 0.340 -0.254 C32 7LW 24 7LW C33 C23 C 0 1 Y N N 98.929 30.379 60.777 -6.731 -0.185 -1.525 C33 7LW 25 7LW C34 C24 C 0 1 Y N N 99.255 30.660 59.460 -5.742 0.291 -2.365 C34 7LW 26 7LW C35 C25 C 0 1 Y N N 98.993 31.921 58.953 -4.892 1.293 -1.934 C35 7LW 27 7LW S S1 S 0 1 N N N 99.280 28.782 61.443 -7.813 -1.463 -2.074 S 7LW 28 7LW C36 C26 C 0 1 N N N 97.714 28.010 61.567 -9.203 -0.581 -2.836 C36 7LW 29 7LW C29 C27 C 0 1 N N N 98.122 34.278 59.185 -4.109 2.914 -0.196 C29 7LW 30 7LW C4 C28 C 0 1 N N S 96.994 34.275 58.146 -2.882 2.296 0.478 C4 7LW 31 7LW N1 N1 N 0 1 N N N 96.869 35.590 57.489 -3.297 1.591 1.698 N1 7LW 32 7LW C5 C29 C 0 1 N N N 95.657 33.822 58.734 -1.889 3.401 0.841 C5 7LW 33 7LW C6 C30 C 0 1 N N N 95.512 32.320 58.595 -0.516 3.028 0.341 C6 7LW 34 7LW O O3 O 0 1 N N N 95.949 31.730 57.611 -0.304 1.925 -0.116 O 7LW 35 7LW N2 N2 N 0 1 N N N 94.882 31.686 59.594 0.482 3.954 0.412 N2 7LW 36 7LW O1 O4 O 0 1 N N N 93.165 30.841 57.622 2.056 2.725 2.086 O1 7LW 37 7LW N3 N3 N 0 1 N N R 93.794 28.672 57.779 3.538 1.941 0.675 N3 7LW 38 7LW C17 C31 C 0 1 N N N 93.143 28.377 56.504 3.942 0.922 1.653 C17 7LW 39 7LW C18 C32 C 0 1 N N N 93.802 29.017 55.296 2.880 -0.143 1.737 C18 7LW 40 7LW O2 O5 O 0 1 N N N 93.277 28.954 54.186 1.973 -0.178 0.932 O2 7LW 41 7LW N4 N4 N 0 1 N N N 94.964 29.639 55.530 2.958 -1.068 2.736 N4 7LW 42 7LW O3 O6 O 0 1 N N N 96.521 32.030 52.349 -0.565 -1.730 1.691 O3 7LW 43 7LW N N5 N 0 1 N N N 95.755 33.908 53.323 -1.712 -1.810 3.610 N 7LW 44 7LW C C33 C 0 1 N N N 95.501 34.714 52.137 -1.730 -1.793 5.075 C 7LW 45 7LW C23 C34 C 0 1 Y N N 97.863 29.186 55.364 2.518 -2.759 0.457 C23 7LW 46 7LW C28 C35 C 0 1 Y N N 98.328 28.319 54.377 2.806 -2.043 -0.690 C28 7LW 47 7LW CL CL1 CL 0 0 N N N 99.471 26.068 53.456 4.211 -1.539 -2.949 CL 7LW 48 7LW C26 C36 C 0 1 Y N N 99.099 26.780 56.058 4.609 -3.546 -1.173 C26 7LW 49 7LW CL1 CL2 CL 0 0 N N N 99.888 25.301 56.508 5.924 -4.038 -2.194 CL1 7LW 50 7LW C25 C37 C 0 1 Y N N 98.663 27.650 57.048 4.323 -4.258 -0.022 C25 7LW 51 7LW H1 H1 H 0 1 N N N 95.425 35.632 54.460 -3.607 -2.671 3.268 H1 7LW 52 7LW H2 H2 H 0 1 N N N 95.325 34.082 55.363 -2.708 -2.228 1.796 H2 7LW 53 7LW H3 H3 H 0 1 N N N 97.682 33.841 55.403 -4.731 -0.715 2.893 H3 7LW 54 7LW H4 H4 H 0 1 N N N 97.910 35.156 54.200 -3.294 0.040 3.624 H4 7LW 55 7LW H5 H5 H 0 1 N N N 98.597 35.871 56.376 -2.399 -0.206 1.083 H5 7LW 56 7LW H6 H6 H 0 1 N N N 97.156 36.790 55.822 -4.144 -0.083 0.753 H6 7LW 57 7LW H7 H7 H 0 1 N N N 95.479 29.714 59.439 1.659 2.945 -0.998 H7 7LW 58 7LW H8 H8 H 0 1 N N N 94.573 29.812 61.617 2.461 5.045 -1.467 H8 7LW 59 7LW H9 H9 H 0 1 N N N 93.009 30.464 61.023 2.277 5.603 0.210 H9 7LW 60 7LW H10 H10 H 0 1 N N N 92.308 28.401 60.183 4.659 5.427 -0.493 H10 7LW 61 7LW H11 H11 H 0 1 N N N 93.182 27.935 61.681 4.266 4.376 0.886 H11 7LW 62 7LW H12 H12 H 0 1 N N N 94.690 26.276 61.597 5.547 4.508 -2.461 H12 7LW 63 7LW H13 H13 H 0 1 N N N 96.220 24.772 60.396 6.374 2.543 -3.694 H13 7LW 64 7LW H14 H14 H 0 1 N N N 96.611 25.069 57.990 5.890 0.275 -2.859 H14 7LW 65 7LW H15 H15 H 0 1 N N N 95.547 26.941 56.785 4.559 -0.023 -0.816 H15 7LW 66 7LW H16 H16 H 0 1 N N N 95.725 29.784 53.582 2.296 -3.024 3.167 H16 7LW 67 7LW H17 H17 H 0 1 N N N 95.090 32.284 55.204 0.708 -2.201 4.558 H17 7LW 68 7LW H18 H18 H 0 1 N N N 94.090 31.576 53.890 0.925 -0.555 3.917 H18 7LW 69 7LW H19 H19 H 0 1 N N N 97.779 30.932 54.155 0.618 -3.116 1.361 H19 7LW 70 7LW H20 H20 H 0 1 N N N 97.229 31.156 55.850 0.940 -1.412 0.957 H20 7LW 71 7LW H21 H21 H 0 1 N N N 97.709 29.512 57.472 3.053 -4.421 1.689 H21 7LW 72 7LW H22 H22 H 0 1 N N N 97.654 33.356 61.688 -6.129 1.752 1.170 H22 7LW 73 7LW H23 H23 H 0 1 N N N 98.097 31.119 62.608 -7.642 -0.033 0.403 H23 7LW 74 7LW H24 H24 H 0 1 N N N 99.708 29.904 58.836 -5.633 -0.119 -3.358 H24 7LW 75 7LW H25 H25 H 0 1 N N N 99.226 32.137 57.921 -4.120 1.665 -2.591 H25 7LW 76 7LW H26 H26 H 0 1 N N N 97.094 28.552 62.296 -9.931 -1.303 -3.208 H26 7LW 77 7LW H27 H27 H 0 1 N N N 97.220 28.024 60.584 -9.676 0.062 -2.094 H27 7LW 78 7LW H28 H28 H 0 1 N N N 97.844 26.969 61.898 -8.838 0.026 -3.664 H28 7LW 79 7LW H29 H29 H 0 1 N N N 99.031 34.673 58.708 -3.792 3.512 -1.051 H29 7LW 80 7LW H30 H30 H 0 1 N N N 97.827 34.938 60.014 -4.633 3.551 0.517 H30 7LW 81 7LW H31 H31 H 0 1 N N N 97.271 33.542 57.374 -2.408 1.592 -0.206 H31 7LW 82 7LW H32 H32 H 0 1 N N N 97.245 36.267 58.122 -4.181 1.941 2.035 H32 7LW 83 7LW H34 H34 H 0 1 N N N 95.616 34.095 59.799 -2.201 4.338 0.378 H34 7LW 84 7LW H35 H35 H 0 1 N N N 94.836 34.319 58.196 -1.860 3.523 1.923 H35 7LW 85 7LW H36 H36 H 0 1 N N N 94.643 32.197 60.420 0.331 4.841 0.775 H36 7LW 86 7LW H37 H37 H 0 1 N N N 92.104 28.735 56.558 4.884 0.472 1.341 H37 7LW 87 7LW H38 H38 H 0 1 N N N 93.148 27.286 56.360 4.068 1.387 2.631 H38 7LW 88 7LW H39 H39 H 0 1 N N N 95.327 29.611 56.462 3.672 -1.053 3.393 H39 7LW 89 7LW H40 H40 H 0 1 N N N 95.446 35.776 52.419 -0.711 -1.700 5.450 H40 7LW 90 7LW H41 H41 H 0 1 N N N 96.317 34.569 51.414 -2.325 -0.948 5.421 H41 7LW 91 7LW H42 H42 H 0 1 N N N 94.548 34.406 51.682 -2.169 -2.721 5.443 H42 7LW 92 7LW H43 H43 H 0 1 N N N 98.223 28.586 53.336 2.213 -1.178 -0.950 H43 7LW 93 7LW H44 H44 H 0 1 N N N 98.802 27.399 58.089 4.918 -5.120 0.241 H44 7LW 94 # 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 7LW C N SING N N 1 7LW O3 C21 DOUB N N 2 7LW C21 N SING N N 3 7LW C21 C20 SING N N 4 7LW N C1 SING N N 5 7LW CL C27 SING N N 6 7LW O2 C18 DOUB N N 7 7LW C20 C19 SING N N 8 7LW C28 C27 DOUB Y N 9 7LW C28 C23 SING Y N 10 7LW C19 C22 SING N N 11 7LW C19 N4 SING N N 12 7LW C1 C2 SING N N 13 7LW C27 C26 SING Y N 14 7LW C22 C23 SING N N 15 7LW C2 C3 SING N N 16 7LW C18 N4 SING N N 17 7LW C18 C17 SING N N 18 7LW C23 C24 DOUB Y N 19 7LW C26 CL1 SING N N 20 7LW C26 C25 DOUB Y N 21 7LW C3 N1 SING N N 22 7LW C17 N3 SING N N 23 7LW C24 C25 SING Y N 24 7LW N1 C4 SING N N 25 7LW O C6 DOUB N N 26 7LW O1 C16 DOUB N N 27 7LW N3 C16 SING N N 28 7LW N3 C15 SING N N 29 7LW C14 C15 DOUB Y N 30 7LW C14 C13 SING Y N 31 7LW C4 C5 SING N N 32 7LW C4 C29 SING N N 33 7LW C16 C7 SING N N 34 7LW C15 C10 SING Y N 35 7LW C13 C12 DOUB Y N 36 7LW C6 C5 SING N N 37 7LW C6 N2 SING N N 38 7LW C35 C34 DOUB Y N 39 7LW C35 C30 SING Y N 40 7LW C29 C30 SING N N 41 7LW C34 C33 SING Y N 42 7LW C7 N2 SING N N 43 7LW C7 C8 SING N N 44 7LW C30 C31 DOUB Y N 45 7LW C12 C11 SING Y N 46 7LW C10 C11 DOUB Y N 47 7LW C10 C9 SING N N 48 7LW O4 S DOUB N N 49 7LW C9 C8 SING N N 50 7LW C33 S SING N N 51 7LW C33 C32 DOUB Y N 52 7LW C31 C32 SING Y N 53 7LW S C36 SING N N 54 7LW S O5 DOUB N N 55 7LW C1 H1 SING N N 56 7LW C1 H2 SING N N 57 7LW C2 H3 SING N N 58 7LW C2 H4 SING N N 59 7LW C3 H5 SING N N 60 7LW C3 H6 SING N N 61 7LW C7 H7 SING N N 62 7LW C8 H8 SING N N 63 7LW C8 H9 SING N N 64 7LW C9 H10 SING N N 65 7LW C9 H11 SING N N 66 7LW C11 H12 SING N N 67 7LW C12 H13 SING N N 68 7LW C13 H14 SING N N 69 7LW C14 H15 SING N N 70 7LW C19 H16 SING N N 71 7LW C20 H17 SING N N 72 7LW C20 H18 SING N N 73 7LW C22 H19 SING N N 74 7LW C22 H20 SING N N 75 7LW C24 H21 SING N N 76 7LW C31 H22 SING N N 77 7LW C32 H23 SING N N 78 7LW C34 H24 SING N N 79 7LW C35 H25 SING N N 80 7LW C36 H26 SING N N 81 7LW C36 H27 SING N N 82 7LW C36 H28 SING N N 83 7LW C29 H29 SING N N 84 7LW C29 H30 SING N N 85 7LW C4 H31 SING N N 86 7LW N1 H32 SING N N 87 7LW C5 H34 SING N N 88 7LW C5 H35 SING N N 89 7LW N2 H36 SING N N 90 7LW C17 H37 SING N N 91 7LW C17 H38 SING N N 92 7LW N4 H39 SING N N 93 7LW C H40 SING N N 94 7LW C H41 SING N N 95 7LW C H42 SING N N 96 7LW C28 H43 SING N N 97 7LW C25 H44 SING N N 98 # 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 7LW InChI InChI 1.03 ;InChI=1S/C37H43Cl2N5O6S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)51(2,49)50)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-/m0/s1 ; 7LW InChIKey InChI 1.03 FBRYDBXOEZYXPV-NGKQEFFVSA-N 7LW 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(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O" 7LW SMILES CACTVS 3.385 "CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O" 7LW 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)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C" 7LW SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C" # 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 7LW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-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 7LW "Create component" 2016-11-16 EBI 7LW "Initial release" 2017-01-18 RCSB #