data_30B # _chem_comp.id 30B _chem_comp.name ;(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H47 N5 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 749.939 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30B _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 3KEE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 30B C1 C1 C 0 1 N N N 3.452 -8.498 13.157 0.089 -1.883 -1.905 C1 30B 1 30B C2 C2 C 0 1 N N R 1.941 -8.304 13.064 -1.276 -1.719 -1.214 C2 30B 2 30B C3 C3 C 0 1 N N R 1.429 -9.685 13.525 -1.002 -1.194 0.204 C3 30B 3 30B C4 C4 C 0 1 N N N 2.227 -9.965 14.794 0.382 -0.520 0.174 C4 30B 4 30B C5 C5 C 0 1 N N R 3.621 -9.461 14.350 1.089 -1.053 -1.082 C5 30B 5 30B C6 C6 C 0 1 N N N -0.094 -9.778 13.553 -2.076 -0.234 0.608 C6 30B 6 30B O7 O7 O 0 1 N N N -0.783 -8.917 14.055 -2.536 0.532 -0.211 O7 30B 7 30B N8 N8 N 0 1 N N N -0.550 -10.877 12.967 -2.539 -0.214 1.880 N8 30B 8 30B C9 C9 C 0 1 N N N 1.371 -7.882 11.698 -2.012 -3.027 -1.142 C9 30B 9 30B O10 O10 O 0 1 N N N 1.109 -8.719 10.858 -1.479 -4.028 -0.711 O10 30B 10 30B C11 C11 C 0 1 N N S -2.073 -10.789 11.197 -4.734 -0.663 3.077 C11 30B 11 30B C12 C12 C 0 1 N N N -3.092 -11.250 13.623 -4.648 0.742 0.895 C12 30B 12 30B N13 N13 N 0 1 N N N 1.123 -6.591 11.473 -3.314 -3.045 -1.584 N13 30B 13 30B C14 C14 C 0 1 N N N 0.534 -6.136 10.210 -4.044 -4.304 -1.290 C14 30B 14 30B C15 C15 C 0 1 N N N 1.403 -5.533 12.454 -3.930 -1.915 -2.285 C15 30B 15 30B C16 C16 C 0 1 N N R -1.912 -11.302 12.654 -3.929 0.205 2.105 C16 30B 16 30B C17 C17 C 0 1 N N N -2.181 -12.278 11.539 -4.324 0.758 3.473 C17 30B 17 30B C18 C18 C 0 1 N N N -3.358 -10.019 10.858 -6.170 -0.933 2.726 C18 30B 18 30B C19 C19 C 0 1 N N N -0.938 -5.735 10.492 -5.502 -3.950 -0.986 C19 30B 19 30B C20 C20 C 0 1 N N N -1.927 -6.808 11.006 -5.687 -3.763 0.520 C20 30B 20 30B C21 C21 C 0 1 N N N -2.258 -7.869 9.955 -5.325 -2.330 0.912 C21 30B 21 30B C22 C22 C 0 1 N N N -3.443 -8.763 10.345 -6.447 -1.719 1.712 C22 30B 22 30B O23 O23 O 0 1 N N N 4.382 -10.554 13.867 2.193 -1.876 -0.699 O23 30B 23 30B C24 C24 C 0 1 Y N N 8.181 -13.556 12.724 6.868 -3.400 0.375 C24 30B 24 30B C25 C25 C 0 1 Y N N 7.284 -12.792 11.953 5.676 -4.076 0.100 C25 30B 25 30B C26 C26 C 0 1 Y N N 6.311 -12.057 12.591 4.530 -3.389 -0.163 C26 30B 26 30B C27 C27 C 0 1 Y N N 6.244 -12.062 13.990 4.539 -1.987 -0.157 C27 30B 27 30B C28 C28 C 0 1 Y N N 7.132 -12.815 14.744 5.742 -1.291 0.122 C28 30B 28 30B C29 C29 C 0 1 Y N N 8.099 -13.585 14.112 6.910 -2.024 0.389 C29 30B 29 30B C30 C30 C 0 1 Y N N 5.265 -11.300 14.638 3.364 -1.247 -0.427 C30 30B 30 30B C31 C31 C 0 1 Y N N 5.209 -11.306 16.005 3.440 0.121 -0.406 C31 30B 31 30B C32 C32 C 0 1 Y N N 6.139 -12.061 16.710 4.662 0.746 -0.123 C32 30B 32 30B N33 N33 N 0 1 Y N N 7.070 -12.803 16.095 5.755 0.045 0.127 N33 30B 33 30B C34 C34 C 0 1 Y N N 6.070 -12.039 18.190 4.730 2.222 -0.104 C34 30B 34 30B S35 S35 S 0 1 Y N N 7.177 -13.097 19.052 3.380 3.312 -0.412 S35 30B 35 30B C36 C36 C 0 1 Y N N 6.567 -12.590 20.651 4.446 4.693 -0.163 C36 30B 36 30B C37 C37 C 0 1 Y N N 5.623 -11.611 20.365 5.671 4.231 0.118 C37 30B 37 30B N38 N38 N 0 1 Y N N 5.363 -11.346 19.050 5.796 2.926 0.149 N38 30B 38 30B C39 C39 C 0 1 N N N 4.958 -11.038 21.578 6.832 5.153 0.388 C39 30B 39 30B C40 C40 C 0 1 N N N 4.500 -9.607 21.286 7.473 5.567 -0.938 C40 30B 40 30B C41 C41 C 0 1 N N N 5.750 -11.201 22.914 6.335 6.398 1.125 C41 30B 41 30B O42 O42 O 0 1 N N N 9.179 -14.335 12.063 7.996 -4.109 0.639 O42 30B 42 30B C43 C43 C 0 1 N N N 9.548 -14.005 10.714 7.888 -5.534 0.616 C43 30B 43 30B C44 C44 C 0 1 N N N 9.059 -14.409 14.975 8.202 -1.308 0.688 C44 30B 44 30B N45 N45 N 0 1 N N N -2.826 -11.275 14.939 -4.282 1.925 0.363 N45 30B 45 30B O46 O46 O 0 1 N N N -4.220 -11.284 13.177 -5.556 0.109 0.399 O46 30B 46 30B S47 S47 S 0 1 N N N -3.903 -11.287 16.023 -5.153 2.576 -0.886 S47 30B 47 30B C48 C48 C 0 1 N N N -3.108 -11.154 17.482 -6.781 2.927 -0.169 C48 30B 48 30B O49 O49 O 0 1 N N N -4.788 -10.193 15.909 -4.472 3.785 -1.195 O49 30B 49 30B O50 O50 O 0 1 N N N -4.710 -12.470 15.911 -5.243 1.523 -1.836 O50 30B 50 30B C51 C51 C 0 1 N N N -3.059 -12.532 18.121 -7.838 3.547 -1.085 C51 30B 51 30B C52 C52 C 0 1 N N N -4.064 -11.486 18.620 -7.176 4.395 0.003 C52 30B 52 30B H1 H1 H 0 1 N N N 3.861 -8.928 12.231 0.385 -2.932 -1.907 H1 30B 53 30B H1A H1A H 0 1 N N N 3.971 -7.544 13.333 0.040 -1.505 -2.926 H1A 30B 54 30B H2 H2 H 0 1 N N N 1.611 -7.447 13.669 -1.869 -0.986 -1.761 H2 30B 55 30B H3 H3 H 0 1 N N N 1.611 -10.512 12.823 -0.969 -2.037 0.897 H3 30B 56 30B H4 H4 H 0 1 N N N 1.838 -9.425 15.670 0.270 0.562 0.111 H4 30B 57 30B H4A H4A H 0 1 N N N 2.227 -11.030 15.071 0.948 -0.788 1.066 H4A 30B 58 30B H5 H5 H 0 1 N N N 4.110 -8.972 15.205 1.451 -0.217 -1.681 H5 30B 59 30B HN8 HN8 H 0 1 N N N 0.160 -11.526 12.693 -1.969 -0.469 2.622 HN8 30B 60 30B H11 H11 H 0 1 N N N -1.473 -10.191 10.495 -4.206 -1.487 3.562 H11 30B 61 30B H14 H14 H 0 1 N N N 1.093 -5.271 9.823 -3.999 -4.966 -2.155 H14 30B 62 30B H14A H14A H 0 0 N N N 0.568 -6.944 9.465 -3.597 -4.795 -0.426 H14A 30B 63 30B H15 H15 H 0 1 N N N 1.113 -4.558 12.036 -3.184 -1.426 -2.911 H15 30B 64 30B H15A H15A H 0 0 N N N 0.828 -5.723 13.372 -4.747 -2.277 -2.909 H15A 30B 65 30B H15B H15B H 0 0 N N N 2.478 -5.526 12.689 -4.317 -1.203 -1.557 H15B 30B 66 30B H17 H17 H 0 1 N N N -3.018 -12.978 11.397 -5.106 1.517 3.503 H17 30B 67 30B H17A H17A H 0 0 N N N -1.583 -13.131 11.185 -3.536 0.865 4.219 H17A 30B 68 30B H18 H18 H 0 1 N N N -4.291 -10.529 11.047 -6.968 -0.488 3.299 H18 30B 69 30B H19 H19 H 0 1 N N N -0.903 -4.951 11.263 -5.765 -3.026 -1.501 H19 30B 70 30B H19A H19A H 0 0 N N N -1.347 -5.368 9.539 -6.150 -4.754 -1.334 H19A 30B 71 30B H20 H20 H 0 1 N N N -1.472 -7.310 11.873 -6.726 -3.960 0.785 H20 30B 72 30B H20A H20A H 0 0 N N N -2.862 -6.306 11.296 -5.039 -4.459 1.054 H20A 30B 73 30B H21 H21 H 0 1 N N N -2.510 -7.355 9.016 -4.415 -2.337 1.511 H21 30B 74 30B H21A H21A H 0 0 N N N -1.373 -8.509 9.823 -5.160 -1.739 0.011 H21A 30B 75 30B H22 H22 H 0 1 N N N -4.433 -8.358 10.199 -7.474 -1.930 1.457 H22 30B 76 30B H25 H25 H 0 1 N N N 7.359 -12.783 10.876 5.664 -5.156 0.094 H25 30B 77 30B H26 H26 H 0 1 N N N 5.603 -11.479 12.016 3.616 -3.923 -0.375 H26 30B 78 30B H31 H31 H 0 1 N N N 4.456 -10.734 16.527 2.561 0.715 -0.608 H31 30B 79 30B H36 H36 H 0 1 N N N 6.864 -12.960 21.621 4.161 5.733 -0.226 H36 30B 80 30B H39 H39 H 0 1 N N N 4.066 -11.651 21.777 7.570 4.637 1.003 H39 30B 81 30B H40 H40 H 0 1 N N N 4.012 -9.188 22.178 6.735 6.083 -1.553 H40 30B 82 30B H40A H40A H 0 0 N N N 5.371 -8.990 21.022 8.313 6.234 -0.743 H40A 30B 83 30B H40B H40B H 0 0 N N N 3.788 -9.614 20.448 7.828 4.680 -1.463 H40B 30B 84 30B H41 H41 H 0 1 N N N 5.178 -10.749 23.738 5.878 6.102 2.070 H41 30B 85 30B H41A H41A H 0 0 N N N 5.906 -12.270 23.120 7.175 7.064 1.320 H41A 30B 86 30B H41B H41B H 0 0 N N N 6.725 -10.699 22.826 5.597 6.913 0.510 H41B 30B 87 30B H43 H43 H 0 1 N N N 10.324 -14.702 10.364 8.858 -5.976 0.842 H43 30B 88 30B H43A H43A H 0 0 N N N 8.665 -14.083 10.063 7.160 -5.855 1.361 H43A 30B 89 30B H43B H43B H 0 0 N N N 9.938 -12.977 10.682 7.562 -5.857 -0.373 H43B 30B 90 30B H44 H44 H 0 1 N N N 9.942 -13.802 15.225 8.744 -1.133 -0.241 H44 30B 91 30B H44A H44A H 0 0 N N N 8.550 -14.713 15.901 7.986 -0.354 1.168 H44A 30B 92 30B H44B H44B H 0 0 N N N 9.375 -15.304 14.419 8.810 -1.920 1.354 H44B 30B 93 30B HN45 HN45 H 0 0 N N N -1.868 -11.286 15.226 -3.509 2.395 0.712 HN45 30B 94 30B H48 H48 H 0 1 N N N -2.388 -10.346 17.286 -7.123 2.222 0.589 H48 30B 95 30B H51 H51 H 0 1 N N N -3.213 -13.533 17.691 -7.555 3.744 -2.119 H51 30B 96 30B H51A H51A H 0 0 N N N -2.245 -13.057 18.643 -8.875 3.250 -0.930 H51A 30B 97 30B H52 H52 H 0 1 N N N -4.197 -11.026 19.610 -7.777 4.657 0.873 H52 30B 98 30B H52A H52A H 0 0 N N N -5.163 -11.501 18.660 -6.457 5.150 -0.316 H52A 30B 99 # 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 30B C1 C2 SING N N 1 30B C1 C5 SING N N 2 30B C2 C3 SING N N 3 30B C2 C9 SING N N 4 30B C3 C4 SING N N 5 30B C3 C6 SING N N 6 30B C4 C5 SING N N 7 30B C5 O23 SING N N 8 30B C6 O7 DOUB N N 9 30B C6 N8 SING N N 10 30B N8 C16 SING N N 11 30B C9 O10 DOUB N N 12 30B C9 N13 SING N N 13 30B C11 C16 SING N N 14 30B C11 C17 SING N N 15 30B C11 C18 SING N N 16 30B C12 C16 SING N N 17 30B C12 N45 SING N N 18 30B C12 O46 DOUB N N 19 30B N13 C14 SING N N 20 30B N13 C15 SING N N 21 30B C14 C19 SING N N 22 30B C16 C17 SING N N 23 30B C18 C22 DOUB N N 24 30B C19 C20 SING N N 25 30B C20 C21 SING N N 26 30B C21 C22 SING N N 27 30B O23 C30 SING N N 28 30B C24 C25 DOUB Y N 29 30B C24 C29 SING Y N 30 30B C24 O42 SING N N 31 30B C25 C26 SING Y N 32 30B C26 C27 DOUB Y N 33 30B C27 C28 SING Y N 34 30B C27 C30 SING Y N 35 30B C28 C29 DOUB Y N 36 30B C28 N33 SING Y N 37 30B C29 C44 SING N N 38 30B C30 C31 DOUB Y N 39 30B C31 C32 SING Y Z 40 30B C32 N33 DOUB Y N 41 30B C32 C34 SING Y N 42 30B C34 S35 SING Y N 43 30B C34 N38 DOUB Y N 44 30B S35 C36 SING Y N 45 30B C36 C37 DOUB Y N 46 30B C37 N38 SING Y N 47 30B C37 C39 SING N N 48 30B C39 C40 SING N N 49 30B C39 C41 SING N N 50 30B O42 C43 SING N N 51 30B N45 S47 SING N N 52 30B S47 C48 SING N N 53 30B S47 O49 DOUB N N 54 30B S47 O50 DOUB N N 55 30B C48 C51 SING N N 56 30B C48 C52 SING N N 57 30B C51 C52 SING N N 58 30B C1 H1 SING N N 59 30B C1 H1A SING N N 60 30B C2 H2 SING N N 61 30B C3 H3 SING N N 62 30B C4 H4 SING N N 63 30B C4 H4A SING N N 64 30B C5 H5 SING N N 65 30B N8 HN8 SING N N 66 30B C11 H11 SING N N 67 30B C14 H14 SING N N 68 30B C14 H14A SING N N 69 30B C15 H15 SING N N 70 30B C15 H15A SING N N 71 30B C15 H15B SING N N 72 30B C17 H17 SING N N 73 30B C17 H17A SING N N 74 30B C18 H18 SING N N 75 30B C19 H19 SING N N 76 30B C19 H19A SING N N 77 30B C20 H20 SING N N 78 30B C20 H20A SING N N 79 30B C21 H21 SING N N 80 30B C21 H21A SING N N 81 30B C22 H22 SING N N 82 30B C25 H25 SING N N 83 30B C26 H26 SING N N 84 30B C31 H31 SING N N 85 30B C36 H36 SING N N 86 30B C39 H39 SING N N 87 30B C40 H40 SING N N 88 30B C40 H40A SING N N 89 30B C40 H40B SING N N 90 30B C41 H41 SING N N 91 30B C41 H41A SING N N 92 30B C41 H41B SING N N 93 30B C43 H43 SING N N 94 30B C43 H43A SING N N 95 30B C43 H43B SING N N 96 30B C44 H44 SING N N 97 30B C44 H44A SING N N 98 30B C44 H44B SING N N 99 30B N45 HN45 SING N N 100 30B C48 H48 SING N N 101 30B C51 H51 SING N N 102 30B C51 H51A SING N N 103 30B C52 H52 SING N N 104 30B C52 H52A SING N N 105 # 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 30B SMILES_CANONICAL CACTVS 3.352 "COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C" 30B SMILES CACTVS 3.352 "COc1ccc2c(O[CH]3C[CH]4[CH](C3)C(=O)N(C)CCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C" 30B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7nc(cs7)C(C)C)OC" 30B SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(ccc2c1nc(cc2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7nc(cs7)C(C)C)OC" 30B InChI InChI 1.03 ;InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1 ; 30B InChIKey InChI 1.03 JTZZSQYMACOLNN-VDWJNHBNSA-N # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30B "Create component" 2009-11-06 PDBJ 30B "Modify aromatic_flag" 2011-06-04 RCSB 30B "Modify descriptor" 2011-06-04 RCSB #