data_39W # _chem_comp.id 39W _chem_comp.name "(2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H45 F N6 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms IDX320 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 768.918 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39W _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 4U01 _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 39W C1 C1 C 0 1 Y N N 56.989 29.158 -20.608 6.893 1.418 -1.001 C1 39W 1 39W C2 C2 C 0 1 Y N N 56.693 28.259 -19.588 5.695 0.901 -0.477 C2 39W 2 39W C3 C3 C 0 1 Y N N 56.198 29.177 -21.752 7.005 2.771 -1.237 C3 39W 3 39W C4 C4 C 0 1 Y N N 55.610 27.390 -19.723 4.624 1.787 -0.202 C4 39W 4 39W C5 C5 C 0 1 Y N N 55.128 28.307 -21.876 5.942 3.634 -0.961 C5 39W 5 39W C6 C6 C 0 1 Y N N 54.829 27.416 -20.868 4.771 3.158 -0.454 C6 39W 6 39W C8 C7 C 0 1 Y N N 57.147 27.317 -17.441 4.437 -0.904 0.255 C8 39W 7 39W C12 C8 C 0 1 N N N 57.637 30.432 -23.377 8.217 4.682 -1.967 C12 39W 8 39W O14 O1 O 0 1 N N N 54.230 25.679 -18.920 2.371 2.081 0.603 O14 39W 9 39W C15 C9 C 0 1 Y N N 57.939 27.304 -16.228 4.339 -2.358 0.501 C15 39W 10 39W C18 C10 C 0 1 Y N N 58.447 26.963 -14.086 5.013 -4.482 0.548 C18 39W 11 39W C19 C11 C 0 1 Y N N 59.442 27.855 -14.441 3.793 -4.723 1.046 C19 39W 12 39W C21 C12 C 0 1 N N N 57.330 25.203 -12.610 6.782 -5.845 1.627 C21 39W 13 39W C23 C13 C 0 1 N N S 53.814 24.634 -18.054 1.240 1.487 1.243 C23 39W 14 39W C24 C14 C 0 1 N N N 52.299 24.515 -18.013 0.436 2.551 2.008 C24 39W 15 39W C32 C15 C 0 1 N N N 49.695 22.137 -16.000 -2.659 3.993 3.480 C32 39W 16 39W C33 C16 C 0 1 N N N 48.352 21.691 -17.967 -3.253 5.371 1.390 C33 39W 17 39W C34 C17 C 0 1 N N N 48.311 20.451 -18.870 -4.732 5.011 1.269 C34 39W 18 39W C35 C18 C 0 1 N N N 49.323 19.332 -18.580 -5.054 4.532 -0.147 C35 39W 19 39W C36 C19 C 0 1 N N N 49.784 18.834 -19.965 -4.915 3.011 -0.218 C36 39W 20 39W C37 C20 C 0 1 N N N 50.633 17.579 -19.952 -5.903 2.438 -1.198 C37 39W 21 39W C38 C21 C 0 1 N N N 51.957 17.548 -20.200 -5.499 1.633 -2.155 C38 39W 22 39W O50 O2 O 0 1 N N N 55.212 16.450 -16.101 -6.372 -2.019 0.947 O50 39W 23 39W S47 S1 S 0 1 N N N 56.157 17.338 -16.730 -5.310 -2.872 0.543 S47 39W 24 39W O49 O3 O 0 1 N N N 57.003 16.534 -17.582 -4.568 -3.619 1.496 O49 39W 25 39W C48 C22 C 0 1 N N N 57.172 18.158 -15.475 -5.834 -3.934 -0.831 C48 39W 26 39W C53 C23 C 0 1 N N N 58.252 17.237 -14.913 -6.880 -5.010 -0.533 C53 39W 27 39W C52 C24 C 0 1 N N N 58.581 18.515 -15.772 -7.267 -3.771 -1.344 C52 39W 28 39W C51 C25 C 0 1 N N N 56.404 18.844 -14.343 -4.750 -4.267 -1.858 C51 39W 29 39W N45 N1 N 0 1 N N N 55.405 18.472 -17.627 -4.196 -1.847 -0.129 N45 39W 30 39W C44 C26 C 0 1 N N N 54.839 18.156 -18.829 -4.576 -0.965 -1.075 C44 39W 31 39W O46 O4 O 0 1 N N N 54.943 17.022 -19.210 -5.734 -0.922 -1.434 O46 39W 32 39W C41 C27 C 0 1 N N R 54.153 19.140 -19.745 -3.566 -0.035 -1.684 C41 39W 33 39W C43 C28 C 0 1 N N N 54.162 18.871 -21.191 -3.603 0.164 -3.199 C43 39W 34 39W C42 C29 C 0 1 N N S 52.830 18.774 -20.494 -4.039 1.296 -2.270 C42 39W 35 39W N31 N2 N 0 1 N N N 49.668 22.158 -17.473 -2.520 4.258 2.044 N31 39W 36 39W C28 C30 C 0 1 N N N 50.755 22.594 -18.247 -1.721 3.526 1.219 C28 39W 37 39W O30 O5 O 0 1 N N N 50.676 22.584 -19.476 -1.561 3.882 0.063 O30 39W 38 39W C25 C31 C 0 1 N N S 52.075 23.061 -17.622 -1.034 2.273 1.697 C25 39W 39 39W N40 N3 N 0 1 N N N 54.198 20.528 -19.310 -2.246 0.011 -1.003 N40 39W 40 39W C29 C32 C 0 1 N N N 53.132 21.065 -18.644 -2.245 0.786 0.123 C29 39W 41 39W O39 O6 O 0 1 N N N 52.177 20.377 -18.372 -3.283 1.077 0.684 O39 39W 42 39W N27 N4 N 0 1 N N N 53.165 22.375 -18.279 -1.091 1.277 0.617 N27 39W 43 39W C26 C33 C 0 1 N N N 54.276 23.284 -18.576 0.261 0.939 0.196 C26 39W 44 39W C10 C34 C 0 1 Y N N 55.306 26.496 -18.720 3.419 1.266 0.326 C10 39W 45 39W O11 O7 O 0 1 N N N 56.396 30.045 -22.790 8.163 3.272 -1.744 O11 39W 46 39W F13 F1 F 0 1 N N N 58.015 29.989 -20.484 7.931 0.594 -1.267 F13 39W 47 39W C9 C35 C 0 1 Y N N 56.081 26.461 -17.570 3.340 -0.083 0.549 C9 39W 48 39W N7 N5 N 0 1 Y N N 57.451 28.227 -18.431 5.559 -0.407 -0.239 N7 39W 49 39W S17 S2 S 0 1 Y N N 59.190 28.243 -15.958 2.929 -3.191 1.150 S17 39W 50 39W N16 N6 N 0 1 Y N N 57.684 26.569 -15.141 5.278 -3.229 0.267 N16 39W 51 39W C20 C36 C 0 1 N N N 58.441 26.251 -12.738 6.019 -5.582 0.327 C20 39W 52 39W C22 C37 C 0 1 N N N 58.363 27.279 -11.594 5.293 -6.858 -0.104 C22 39W 53 39W H1 H1 H 0 1 N N N 54.523 28.327 -22.770 6.050 4.691 -1.153 H1 39W 54 39W H2 H2 H 0 1 N N N 53.991 26.742 -20.970 3.957 3.837 -0.246 H2 39W 55 39W H3 H3 H 0 1 N N N 57.450 31.146 -24.193 7.439 4.968 -2.675 H3 39W 56 39W H4 H4 H 0 1 N N N 58.272 30.906 -22.614 8.060 5.205 -1.024 H4 39W 57 39W H5 H5 H 0 1 N N N 58.146 29.543 -23.777 9.193 4.949 -2.372 H5 39W 58 39W H7 H7 H 0 1 N N N 60.238 28.218 -13.807 3.405 -5.690 1.332 H7 39W 59 39W H9 H9 H 0 1 N N N 57.384 24.730 -11.618 6.081 -6.145 2.406 H9 39W 60 39W H10 H10 H 0 1 N N N 56.351 25.690 -12.732 7.510 -6.640 1.467 H10 39W 61 39W H11 H11 H 0 1 N N N 57.458 24.437 -13.389 7.299 -4.936 1.935 H11 39W 62 39W H12 H12 H 0 1 N N N 54.200 24.788 -17.035 1.557 0.692 1.917 H12 39W 63 39W H13 H13 H 0 1 N N N 51.870 25.196 -17.263 0.619 2.458 3.080 H13 39W 64 39W H14 H14 H 0 1 N N N 51.860 24.731 -18.998 0.713 3.549 1.667 H14 39W 65 39W H15 H15 H 0 1 N N N 50.676 22.486 -15.646 -3.481 3.296 3.643 H15 39W 66 39W H16 H16 H 0 1 N N N 48.908 22.799 -15.610 -1.734 3.560 3.860 H16 39W 67 39W H17 H17 H 0 1 N N N 49.520 21.111 -15.645 -2.865 4.926 4.003 H17 39W 68 39W H18 H18 H 0 1 N N N 47.904 22.521 -18.533 -2.829 5.567 0.409 H18 39W 69 39W H19 H19 H 0 1 N N N 47.732 21.472 -17.085 -3.154 6.269 2.009 H19 39W 70 39W H20 H20 H 0 1 N N N 47.304 20.015 -18.787 -4.994 4.233 1.985 H20 39W 71 39W H21 H21 H 0 1 N N N 48.480 20.789 -19.903 -5.334 5.900 1.483 H21 39W 72 39W H22 H22 H 0 1 N N N 50.177 19.723 -18.007 -6.077 4.813 -0.401 H22 39W 73 39W H23 H23 H 0 1 N N N 48.846 18.517 -18.016 -4.366 4.994 -0.855 H23 39W 74 39W H24 H24 H 0 1 N N N 48.887 18.632 -20.569 -3.900 2.762 -0.526 H24 39W 75 39W H25 H25 H 0 1 N N N 50.370 19.636 -20.437 -5.104 2.586 0.771 H25 39W 76 39W H26 H26 H 0 1 N N N 50.142 16.643 -19.728 -6.952 2.691 -1.122 H26 39W 77 39W H27 H27 H 0 1 N N N 52.442 16.583 -20.191 -6.215 1.222 -2.848 H27 39W 78 39W H28 H28 H 0 1 N N N 58.465 17.220 -13.834 -6.796 -5.956 -1.069 H28 39W 79 39W H29 H29 H 0 1 N N N 58.400 16.230 -15.331 -7.253 -5.080 0.489 H29 39W 80 39W H30 H30 H 0 1 N N N 58.973 18.406 -16.794 -7.894 -3.026 -0.855 H30 39W 81 39W H31 H31 H 0 1 N N N 59.038 19.395 -15.296 -7.437 -3.902 -2.412 H31 39W 82 39W H32 H32 H 0 1 N N N 57.116 19.306 -13.643 -4.182 -5.133 -1.518 H32 39W 83 39W H33 H33 H 0 1 N N N 55.747 19.620 -14.763 -5.215 -4.492 -2.818 H33 39W 84 39W H34 H34 H 0 1 N N N 55.796 18.099 -13.809 -4.081 -3.414 -1.970 H34 39W 85 39W H35 H35 H 0 1 N N N 55.357 19.413 -17.292 -3.270 -1.881 0.158 H35 39W 86 39W H36 H36 H 0 1 N N N 54.346 19.697 -21.893 -2.649 0.276 -3.715 H36 39W 87 39W H37 H37 H 0 1 N N N 54.643 17.956 -21.568 -4.379 -0.362 -3.754 H37 39W 88 39W H38 H38 H 0 1 N N N 52.216 19.670 -20.665 -3.358 2.151 -2.190 H38 39W 89 39W H39 H39 H 0 1 N N N 52.077 22.926 -16.530 -1.535 1.859 2.570 H39 39W 90 39W H40 H40 H 0 1 N N N 55.006 21.087 -19.498 -1.468 -0.465 -1.331 H40 39W 91 39W H41 H41 H 0 1 N N N 54.462 23.329 -19.659 0.471 1.395 -0.772 H41 39W 92 39W H42 H42 H 0 1 N N N 55.192 22.960 -18.060 0.369 -0.142 0.125 H42 39W 93 39W H43 H43 H 0 1 N N N 55.847 25.763 -16.779 2.434 -0.513 0.951 H43 39W 94 39W H44 H44 H 0 1 N N N 59.402 25.724 -12.639 6.720 -5.282 -0.451 H44 39W 95 39W H45 H45 H 0 1 N N N 58.359 26.753 -10.628 4.750 -6.671 -1.031 H45 39W 96 39W H46 H46 H 0 1 N N N 59.234 27.949 -11.643 6.021 -7.654 -0.264 H46 39W 97 39W H47 H47 H 0 1 N N N 57.440 27.869 -11.694 4.592 -7.158 0.674 H47 39W 98 # # 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 39W C1 C2 DOUB Y N 1 39W C1 C3 SING Y N 2 39W C1 F13 SING N N 3 39W C2 C4 SING Y N 4 39W C2 N7 SING Y N 5 39W C3 C5 DOUB Y N 6 39W C3 O11 SING N N 7 39W C4 C6 DOUB Y N 8 39W C4 C10 SING Y N 9 39W C5 C6 SING Y N 10 39W C8 C15 SING N N 11 39W C8 C9 SING Y N 12 39W C8 N7 DOUB Y N 13 39W C12 O11 SING N N 14 39W O14 C23 SING N N 15 39W O14 C10 SING N N 16 39W C15 S17 SING Y N 17 39W C15 N16 DOUB Y N 18 39W C18 C19 DOUB Y N 19 39W C18 N16 SING Y N 20 39W C18 C20 SING N N 21 39W C19 S17 SING Y N 22 39W C21 C20 SING N N 23 39W C23 C24 SING N N 24 39W C23 C26 SING N N 25 39W C24 C25 SING N N 26 39W C32 N31 SING N N 27 39W C33 C34 SING N N 28 39W C33 N31 SING N N 29 39W C34 C35 SING N N 30 39W C35 C36 SING N N 31 39W C36 C37 SING N N 32 39W C37 C38 DOUB N Z 33 39W C38 C42 SING N N 34 39W O50 S47 DOUB N N 35 39W S47 O49 DOUB N N 36 39W S47 C48 SING N N 37 39W S47 N45 SING N N 38 39W C48 C53 SING N N 39 39W C48 C52 SING N N 40 39W C48 C51 SING N N 41 39W C53 C52 SING N N 42 39W N45 C44 SING N N 43 39W C44 O46 DOUB N N 44 39W C44 C41 SING N N 45 39W C41 C43 SING N N 46 39W C41 C42 SING N N 47 39W C41 N40 SING N N 48 39W C43 C42 SING N N 49 39W N31 C28 SING N N 50 39W C28 O30 DOUB N N 51 39W C28 C25 SING N N 52 39W C25 N27 SING N N 53 39W N40 C29 SING N N 54 39W C29 O39 DOUB N N 55 39W C29 N27 SING N N 56 39W N27 C26 SING N N 57 39W C10 C9 DOUB Y N 58 39W C20 C22 SING N N 59 39W C5 H1 SING N N 60 39W C6 H2 SING N N 61 39W C12 H3 SING N N 62 39W C12 H4 SING N N 63 39W C12 H5 SING N N 64 39W C19 H7 SING N N 65 39W C21 H9 SING N N 66 39W C21 H10 SING N N 67 39W C21 H11 SING N N 68 39W C23 H12 SING N N 69 39W C24 H13 SING N N 70 39W C24 H14 SING N N 71 39W C32 H15 SING N N 72 39W C32 H16 SING N N 73 39W C32 H17 SING N N 74 39W C33 H18 SING N N 75 39W C33 H19 SING N N 76 39W C34 H20 SING N N 77 39W C34 H21 SING N N 78 39W C35 H22 SING N N 79 39W C35 H23 SING N N 80 39W C36 H24 SING N N 81 39W C36 H25 SING N N 82 39W C37 H26 SING N N 83 39W C38 H27 SING N N 84 39W C53 H28 SING N N 85 39W C53 H29 SING N N 86 39W C52 H30 SING N N 87 39W C52 H31 SING N N 88 39W C51 H32 SING N N 89 39W C51 H33 SING N N 90 39W C51 H34 SING N N 91 39W N45 H35 SING N N 92 39W C43 H36 SING N N 93 39W C43 H37 SING N N 94 39W C42 H38 SING N N 95 39W C25 H39 SING N N 96 39W N40 H40 SING N N 97 39W C26 H41 SING N N 98 39W C26 H42 SING N N 99 39W C9 H43 SING N N 100 39W C20 H44 SING N N 101 39W C22 H45 SING N N 102 39W C22 H46 SING N N 103 39W C22 H47 SING N N 104 # # 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 39W SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)C12NC(=O)N6C(C(=O)N(C)CCCCC=CC2C1)CC(Oc4cc(nc3c(F)c(OC)ccc34)c5nc(cs5)C(C)C)C6)C7(C)CC7" 39W InChI InChI 1.03 "InChI=1S/C37H45FN6O7S2/c1-21(2)26-20-52-32(40-26)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(27)19-23)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8-/t22-,23+,27+,37-/m1/s1" 39W InChIKey InChI 1.03 WCUAGYIETHEUQO-MULYSJGUSA-N 39W SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(O[C@H]3C[C@@H]4N(C3)C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C" 39W SMILES CACTVS 3.385 "COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O)N[C]5(C[CH]5C=CCCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C" 39W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)O[C@H]4C[C@H]5C(=O)N(CCCC/C=C\[C@@H]6C[C@]6(NC(=O)N5C4)C(=O)NS(=O)(=O)C7(CC7)C)C" 39W SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)OC4CC5C(=O)N(CCCCC=CC6CC6(NC(=O)N5C4)C(=O)NS(=O)(=O)C7(CC7)C)C" # _pdbx_chem_comp_identifier.comp_id 39W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 39W "Create component" 2014-07-14 EBI 39W "Modify descriptor" 2014-09-05 RCSB 39W "Initial release" 2015-07-29 RCSB 39W "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 39W _pdbx_chem_comp_synonyms.name IDX320 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##