data_759 # _chem_comp.id 759 _chem_comp.name ;(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C49 H62 Cl N9 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-26 _chem_comp.pdbx_modified_date 2017-03-03 _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 1004.655 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 759 _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 5T35 _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 759 CAA C1 C 0 1 N N N 12.190 -24.097 -13.186 -14.065 4.938 -1.038 CAA 759 1 759 CBZ C2 C 0 1 N N N 12.780 -22.874 -12.467 -14.784 4.942 0.287 CBZ 759 2 759 NBI N1 N 0 1 N N N 11.974 -21.922 -11.944 -15.667 5.948 0.572 NBI 759 3 759 CAV C3 C 0 1 N N N 12.591 -20.893 -11.358 -16.310 5.850 1.893 CAV 759 4 759 SBR S1 S 0 1 N N N 14.202 -21.167 -11.474 -15.569 4.320 2.576 SBR 759 5 759 CCH C4 C 0 1 N N N 14.088 -22.649 -12.309 -14.554 3.963 1.161 CCH 759 6 759 CCF C5 C 0 1 Y N N 15.121 -23.432 -12.695 -13.639 2.815 0.991 CCF 759 7 759 CAU C6 C 0 1 Y N N 16.173 -23.624 -11.798 -13.693 2.043 -0.171 CAU 759 8 759 CAQ C7 C 0 1 Y N N 17.269 -24.424 -12.127 -12.836 0.973 -0.324 CAQ 759 9 759 CAT C8 C 0 1 Y N N 15.207 -24.071 -13.946 -12.714 2.502 1.988 CAT 759 10 759 CAP C9 C 0 1 Y N N 16.310 -24.876 -14.275 -11.863 1.429 1.822 CAP 759 11 759 CCA C10 C 0 1 Y N N 17.369 -25.057 -13.373 -11.925 0.664 0.671 CCA 759 12 759 CBC C11 C 0 1 N N N 18.457 -25.866 -13.693 -10.992 -0.506 0.497 CBC 759 13 759 NBM N2 N 0 1 N N N 19.691 -25.324 -13.065 -9.759 -0.056 -0.154 NBM 759 14 759 C C12 C 0 1 N N N 20.526 -24.439 -13.664 -8.773 -0.937 -0.413 C 759 15 759 O O1 O 0 1 N N N 20.361 -24.010 -14.811 -8.906 -2.103 -0.108 O 759 16 759 CA C13 C 0 1 N N S 21.622 -24.014 -12.859 -7.505 -0.474 -1.083 CA 759 17 759 CB C14 C 0 1 N N N 21.212 -22.814 -12.006 -7.827 0.094 -2.481 CB 759 18 759 CG C15 C 0 1 N N R 22.483 -21.995 -11.841 -7.531 -1.105 -3.420 CG 759 19 759 OD1 O2 O 0 1 N N N 23.265 -22.490 -10.738 -7.180 -0.656 -4.730 OD1 759 20 759 CD2 C16 C 0 1 N N N 23.254 -22.188 -13.148 -6.319 -1.761 -2.714 CD2 759 21 759 N N3 N 0 1 N N N 22.869 -23.553 -13.617 -6.595 -1.613 -1.273 N 759 22 759 CBW C17 C 0 1 N N N 23.490 -24.353 -14.506 -6.095 -2.391 -0.293 CBW 759 23 759 OAK O3 O 0 1 N N N 23.097 -25.492 -14.761 -6.452 -2.226 0.854 OAK 759 24 759 CCN C18 C 0 1 N N S 24.791 -23.861 -15.155 -5.093 -3.467 -0.623 CCN 759 25 759 CCQ C19 C 0 1 N N N 24.661 -23.410 -16.637 -5.809 -4.815 -0.733 CCQ 759 26 759 CAF C20 C 0 1 N N N 26.073 -23.315 -17.225 -6.934 -4.712 -1.764 CAF 759 27 759 CAG C21 C 0 1 N N N 23.828 -24.370 -17.495 -4.811 -5.888 -1.172 CAG 759 28 759 CAE C22 C 0 1 N N N 24.003 -22.033 -16.737 -6.398 -5.192 0.628 CAE 759 29 759 NBN N4 N 0 1 N N N 25.631 -25.053 -15.098 -4.084 -3.535 0.437 NBN 759 30 759 CBT C23 C 0 1 N N N 26.759 -25.180 -14.392 -2.855 -4.020 0.168 CBT 759 31 759 OAH O4 O 0 1 N N N 27.325 -24.272 -13.771 -2.585 -4.399 -0.952 OAH 759 32 759 CBD C24 C 0 1 N N N 27.355 -26.578 -14.540 -1.817 -4.090 1.258 CBD 759 33 759 OBQ O5 O 0 1 N N N 27.513 -26.597 -15.974 -0.607 -4.635 0.728 OBQ 759 34 759 CBB C25 C 0 1 N N N 27.451 -27.797 -16.709 0.449 -4.745 1.686 CBB 759 35 759 CBA C26 C 0 1 N N N 26.447 -27.518 -17.841 1.688 -5.338 1.012 CBA 759 36 759 OBP O6 O 0 1 N N N 25.378 -28.482 -17.832 2.171 -4.430 0.020 OBP 759 37 759 CAZ C27 C 0 1 N N N 24.328 -28.187 -16.931 3.333 -4.889 -0.672 CAZ 759 38 759 CAY C28 C 0 1 N N N 23.116 -29.028 -17.370 3.759 -3.843 -1.705 CAY 759 39 759 OBO O7 O 0 1 N N N 22.993 -29.112 -18.814 4.167 -2.650 -1.033 OBO 759 40 759 CAX C29 C 0 1 N N N 21.787 -28.558 -19.267 4.587 -1.603 -1.911 CAX 759 41 759 CAW C30 C 0 1 N N N 20.626 -29.543 -19.027 4.998 -0.381 -1.087 CAW 759 42 759 NBL N5 N 0 1 N N N 21.013 -30.956 -18.779 6.178 -0.709 -0.283 NBL 759 43 759 CBU C31 C 0 1 N N N 20.900 -31.597 -17.575 6.722 0.221 0.526 CBU 759 44 759 OAI O8 O 0 1 N N N 20.537 -31.054 -16.529 6.234 1.330 0.590 OAI 759 45 759 CBE C32 C 0 1 N N N 21.289 -33.103 -17.587 7.936 -0.116 1.354 CBE 759 46 759 CCL C33 C 0 1 N N S 21.582 -33.640 -16.175 8.347 1.106 2.177 CCL 759 47 759 NBH N6 N 0 1 N N N 22.860 -33.097 -15.675 8.778 2.179 1.278 NBH 759 48 759 CCG C34 C 0 1 Y N N 21.682 -35.052 -16.073 9.488 0.738 3.088 CCG 759 49 759 NBK N7 N 0 1 Y N N 21.511 -35.910 -17.084 9.520 0.786 4.389 NBK 759 50 759 NBJ N8 N 0 1 Y N N 21.665 -37.086 -16.659 10.676 0.405 4.810 NBJ 759 51 759 CCB C35 C 0 1 Y N N 21.940 -37.028 -15.358 11.440 0.090 3.795 CCB 759 52 759 CAB C36 C 0 1 N N N 22.182 -38.240 -14.461 12.865 -0.397 3.858 CAB 759 53 759 NCP N9 N 0 1 Y N N 21.970 -35.762 -14.974 10.702 0.285 2.676 NCP 759 54 759 CCJ C37 C 0 1 Y N N 22.180 -35.204 -13.775 11.056 0.071 1.342 CCJ 759 55 759 SBS S2 S 0 1 Y N N 21.584 -35.854 -12.289 12.108 -1.155 0.794 SBS 759 56 759 CCC C38 C 0 1 Y N N 22.187 -34.630 -11.397 11.897 -0.698 -0.885 CCC 759 57 759 CAC C39 C 0 1 N N N 22.046 -34.523 -9.872 12.548 -1.395 -2.051 CAC 759 58 759 CCD C40 C 0 1 Y N N 22.815 -33.743 -12.192 11.086 0.341 -0.987 CCD 759 59 759 CAD C41 C 0 1 N N N 23.474 -32.495 -11.582 10.706 0.960 -2.308 CAD 759 60 759 CCI C42 C 0 1 Y N N 22.826 -34.053 -13.518 10.595 0.833 0.289 CCI 759 61 759 CBX C43 C 0 1 N N N 23.402 -33.295 -14.471 9.738 2.027 0.425 CBX 759 62 759 CCE C44 C 0 1 Y N N 24.643 -32.687 -14.291 10.002 3.155 -0.499 CCE 759 63 759 CAR C45 C 0 1 Y N N 25.730 -33.377 -13.756 11.312 3.555 -0.759 CAR 759 64 759 CAN C46 C 0 1 Y N N 26.962 -32.739 -13.583 11.552 4.605 -1.621 CAN 759 65 759 CBY C47 C 0 1 Y N N 27.125 -31.408 -13.950 10.495 5.261 -2.228 CBY 759 66 759 CL1 CL1 CL 0 0 N N N 28.680 -30.578 -13.729 10.804 6.582 -3.311 CLAM 759 67 759 CAO C48 C 0 1 Y N N 26.041 -30.730 -14.495 9.192 4.867 -1.974 CAO 759 68 759 CAS C49 C 0 1 Y N N 24.811 -31.362 -14.665 8.941 3.815 -1.118 CAS 759 69 759 H1 H1 H 0 1 N N N 13.006 -24.747 -13.535 -14.302 5.852 -1.582 H1 759 70 759 H2 H2 H 0 1 N N N 11.548 -24.657 -12.490 -12.990 4.884 -0.867 H2 759 71 759 H3 H3 H 0 1 N N N 11.593 -23.763 -14.048 -14.384 4.074 -1.621 H3 759 72 759 H4 H4 H 0 1 N N N 12.330 -19.955 -11.870 -16.059 6.712 2.512 H4 759 73 759 H5 H5 H 0 1 N N N 12.295 -20.828 -10.301 -17.390 5.746 1.792 H5 759 74 759 H6 H6 H 0 1 N N N 16.139 -23.145 -10.831 -14.403 2.283 -0.948 H6 759 75 759 H7 H7 H 0 1 N N N 18.059 -24.558 -11.403 -12.876 0.374 -1.222 H7 759 76 759 H8 H8 H 0 1 N N N 14.412 -23.940 -14.665 -12.664 3.098 2.887 H8 759 77 759 H9 H9 H 0 1 N N N 16.343 -25.364 -15.238 -11.146 1.186 2.593 H9 759 78 759 H10 H10 H 0 1 N N N 18.276 -26.885 -13.321 -10.754 -0.929 1.473 H10 759 79 759 H11 H11 H 0 1 N N N 18.584 -25.891 -14.785 -11.472 -1.265 -0.121 H11 759 80 759 H12 H12 H 0 1 N N N 19.920 -25.632 -12.142 -9.653 0.877 -0.399 H12 759 81 759 H13 H13 H 0 1 N N N 21.917 -24.829 -12.182 -7.023 0.291 -0.474 H13 759 82 759 H14 H14 H 0 1 N N N 20.436 -22.224 -12.516 -8.875 0.386 -2.547 H14 759 83 759 H15 H15 H 0 1 N N N 20.836 -23.146 -11.027 -7.176 0.936 -2.715 H15 759 84 759 H16 H16 H 0 1 N N N 22.232 -20.932 -11.707 -8.379 -1.790 -3.458 H16 759 85 759 H17 H17 H 0 1 N N N 24.054 -21.968 -10.649 -6.986 -1.370 -5.352 H17 759 86 759 H18 H18 H 0 1 N N N 22.962 -21.427 -13.887 -6.249 -2.816 -2.980 H18 759 87 759 H19 H19 H 0 1 N N N 24.338 -22.130 -12.971 -5.398 -1.241 -2.979 H19 759 88 759 H20 H20 H 0 1 N N N 25.223 -23.045 -14.557 -4.609 -3.234 -1.571 H20 759 89 759 H21 H21 H 0 1 N N N 26.012 -22.997 -18.276 -6.507 -4.537 -2.752 H21 759 90 759 H22 H22 H 0 1 N N N 26.660 -22.581 -16.653 -7.504 -5.641 -1.774 H22 759 91 759 H23 H23 H 0 1 N N N 26.561 -24.299 -17.167 -7.593 -3.884 -1.502 H23 759 92 759 H24 H24 H 0 1 N N N 23.778 -23.991 -18.526 -4.009 -5.961 -0.437 H24 759 93 759 H25 H25 H 0 1 N N N 24.297 -25.365 -17.492 -5.321 -6.848 -1.250 H25 759 94 759 H26 H26 H 0 1 N N N 22.811 -24.443 -17.081 -4.391 -5.619 -2.141 H26 759 95 759 H27 H27 H 0 1 N N N 23.924 -21.740 -17.794 -7.109 -4.427 0.941 H27 759 96 759 H28 H28 H 0 1 N N N 22.998 -22.074 -16.292 -6.908 -6.152 0.550 H28 759 97 759 H29 H29 H 0 1 N N N 24.614 -21.295 -16.197 -5.596 -5.265 1.363 H29 759 98 759 H30 H30 H 0 1 N N N 25.337 -25.844 -15.634 -4.299 -3.232 1.333 H30 759 99 759 H31 H31 H 0 1 N N N 28.318 -26.675 -14.016 -1.626 -3.088 1.643 H31 759 100 759 H32 H32 H 0 1 N N N 26.666 -27.361 -14.189 -2.180 -4.727 2.065 H32 759 101 759 H33 H33 H 0 1 N N N 28.439 -28.049 -17.122 0.686 -3.757 2.080 H33 759 102 759 H34 H34 H 0 1 N N N 27.098 -28.622 -16.073 0.133 -5.396 2.501 H34 759 103 759 H35 H35 H 0 1 N N N 26.025 -26.511 -17.707 2.463 -5.504 1.760 H35 759 104 759 H36 H36 H 0 1 N N N 26.970 -27.570 -18.807 1.428 -6.286 0.541 H36 759 105 759 H37 H37 H 0 1 N N N 24.623 -28.454 -15.905 4.142 -5.047 0.041 H37 759 106 759 H38 H38 H 0 1 N N N 24.081 -27.116 -16.974 3.107 -5.828 -1.178 H38 759 107 759 H39 H39 H 0 1 N N N 23.227 -30.045 -16.965 4.591 -4.231 -2.293 H39 759 108 759 H40 H40 H 0 1 N N N 22.202 -28.569 -16.964 2.920 -3.621 -2.364 H40 759 109 759 H41 H41 H 0 1 N N N 21.589 -27.623 -18.722 5.435 -1.945 -2.503 H41 759 110 759 H42 H42 H 0 1 N N N 21.866 -28.345 -20.343 3.765 -1.334 -2.574 H42 759 111 759 H43 H43 H 0 1 N N N 20.060 -29.190 -18.152 5.233 0.446 -1.757 H43 759 112 759 H44 H44 H 0 1 N N N 19.978 -29.522 -19.915 4.178 -0.094 -0.429 H44 759 113 759 H45 H45 H 0 1 N N N 21.383 -31.477 -19.548 6.568 -1.596 -0.334 H45 759 114 759 H46 H46 H 0 1 N N N 20.458 -33.680 -18.020 7.700 -0.943 2.023 H46 759 115 759 H47 H47 H 0 1 N N N 22.188 -33.232 -18.208 8.755 -0.404 0.695 H47 759 116 759 H48 H48 H 0 1 N N N 20.776 -33.289 -15.514 7.500 1.446 2.772 H48 759 117 759 H49 H49 H 0 1 N N N 22.094 -39.161 -15.056 12.875 -1.485 3.924 H49 759 118 759 H50 H50 H 0 1 N N N 23.191 -38.179 -14.027 13.397 -0.082 2.960 H50 759 119 759 H51 H51 H 0 1 N N N 21.436 -38.253 -13.653 13.354 0.025 4.737 H51 759 120 759 H52 H52 H 0 1 N N N 21.484 -35.389 -9.494 13.164 -2.217 -1.686 H52 759 121 759 H53 H53 H 0 1 N N N 23.045 -34.505 -9.412 11.779 -1.786 -2.717 H53 759 122 759 H54 H54 H 0 1 N N N 21.508 -33.598 -9.618 13.174 -0.687 -2.595 H54 759 123 759 H55 H55 H 0 1 N N N 24.516 -32.724 -11.314 9.794 0.493 -2.678 H55 759 124 759 H56 H56 H 0 1 N N N 23.456 -31.675 -12.315 10.540 2.029 -2.174 H56 759 125 759 H57 H57 H 0 1 N N N 22.921 -32.192 -10.680 11.511 0.805 -3.026 H57 759 126 759 H58 H58 H 0 1 N N N 25.619 -34.413 -13.473 12.138 3.044 -0.285 H58 759 127 759 H59 H59 H 0 1 N N N 27.793 -33.284 -13.161 12.567 4.915 -1.822 H59 759 128 759 H60 H60 H 0 1 N N N 26.154 -29.698 -14.791 8.371 5.383 -2.451 H60 759 129 759 H61 H61 H 0 1 N N N 23.982 -30.816 -15.091 7.924 3.507 -0.924 H61 759 130 759 H62 H62 H 0 1 N N N 11.408 -21.559 -12.684 -15.855 6.670 -0.048 H62 759 131 # 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 759 CAA CBZ SING N N 1 759 CBZ NBI SING N N 2 759 CBZ CCH DOUB N N 3 759 NBI CAV SING N N 4 759 CAV SBR SING N N 5 759 SBR CCH SING N N 6 759 CCH CCF SING N N 7 759 CCF CAU DOUB Y N 8 759 CCF CAT SING Y N 9 759 CAU CAQ SING Y N 10 759 CAQ CCA DOUB Y N 11 759 CAT CAP DOUB Y N 12 759 CAP CCA SING Y N 13 759 CCA CBC SING N N 14 759 CBC NBM SING N N 15 759 NBM C SING N N 16 759 C O DOUB N N 17 759 C CA SING N N 18 759 CA CB SING N N 19 759 CA N SING N N 20 759 CB CG SING N N 21 759 CG OD1 SING N N 22 759 CG CD2 SING N N 23 759 CD2 N SING N N 24 759 N CBW SING N N 25 759 CBW OAK DOUB N N 26 759 CBW CCN SING N N 27 759 CCN CCQ SING N N 28 759 CCN NBN SING N N 29 759 CCQ CAF SING N N 30 759 CCQ CAG SING N N 31 759 CCQ CAE SING N N 32 759 NBN CBT SING N N 33 759 CBT OAH DOUB N N 34 759 CBT CBD SING N N 35 759 CBD OBQ SING N N 36 759 OBQ CBB SING N N 37 759 CBB CBA SING N N 38 759 CBA OBP SING N N 39 759 OBP CAZ SING N N 40 759 CAZ CAY SING N N 41 759 CAY OBO SING N N 42 759 OBO CAX SING N N 43 759 CAX CAW SING N N 44 759 CAW NBL SING N N 45 759 NBL CBU SING N N 46 759 CBU OAI DOUB N N 47 759 CBU CBE SING N N 48 759 CBE CCL SING N N 49 759 CCL NBH SING N N 50 759 CCL CCG SING N N 51 759 NBH CBX DOUB N N 52 759 CCG NBK DOUB Y N 53 759 CCG NCP SING Y N 54 759 NBK NBJ SING Y N 55 759 NBJ CCB DOUB Y N 56 759 CCB CAB SING N N 57 759 CCB NCP SING Y N 58 759 NCP CCJ SING N N 59 759 CCJ SBS SING Y N 60 759 CCJ CCI DOUB Y N 61 759 SBS CCC SING Y N 62 759 CCC CAC SING N N 63 759 CCC CCD DOUB Y N 64 759 CCD CAD SING N N 65 759 CCD CCI SING Y N 66 759 CCI CBX SING N N 67 759 CBX CCE SING N N 68 759 CCE CAR DOUB Y N 69 759 CCE CAS SING Y N 70 759 CAR CAN SING Y N 71 759 CAN CBY DOUB Y N 72 759 CBY CL1 SING N N 73 759 CBY CAO SING Y N 74 759 CAO CAS DOUB Y N 75 759 CAA H1 SING N N 76 759 CAA H2 SING N N 77 759 CAA H3 SING N N 78 759 CAV H4 SING N N 79 759 CAV H5 SING N N 80 759 CAU H6 SING N N 81 759 CAQ H7 SING N N 82 759 CAT H8 SING N N 83 759 CAP H9 SING N N 84 759 CBC H10 SING N N 85 759 CBC H11 SING N N 86 759 NBM H12 SING N N 87 759 CA H13 SING N N 88 759 CB H14 SING N N 89 759 CB H15 SING N N 90 759 CG H16 SING N N 91 759 OD1 H17 SING N N 92 759 CD2 H18 SING N N 93 759 CD2 H19 SING N N 94 759 CCN H20 SING N N 95 759 CAF H21 SING N N 96 759 CAF H22 SING N N 97 759 CAF H23 SING N N 98 759 CAG H24 SING N N 99 759 CAG H25 SING N N 100 759 CAG H26 SING N N 101 759 CAE H27 SING N N 102 759 CAE H28 SING N N 103 759 CAE H29 SING N N 104 759 NBN H30 SING N N 105 759 CBD H31 SING N N 106 759 CBD H32 SING N N 107 759 CBB H33 SING N N 108 759 CBB H34 SING N N 109 759 CBA H35 SING N N 110 759 CBA H36 SING N N 111 759 CAZ H37 SING N N 112 759 CAZ H38 SING N N 113 759 CAY H39 SING N N 114 759 CAY H40 SING N N 115 759 CAX H41 SING N N 116 759 CAX H42 SING N N 117 759 CAW H43 SING N N 118 759 CAW H44 SING N N 119 759 NBL H45 SING N N 120 759 CBE H46 SING N N 121 759 CBE H47 SING N N 122 759 CCL H48 SING N N 123 759 CAB H49 SING N N 124 759 CAB H50 SING N N 125 759 CAB H51 SING N N 126 759 CAC H52 SING N N 127 759 CAC H53 SING N N 128 759 CAC H54 SING N N 129 759 CAD H55 SING N N 130 759 CAD H56 SING N N 131 759 CAD H57 SING N N 132 759 CAR H58 SING N N 133 759 CAN H59 SING N N 134 759 CAO H60 SING N N 135 759 CAS H61 SING N N 136 759 NBI H62 SING N N 137 # 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 759 InChI InChI 1.03 ;InChI=1S/C49H62ClN9O8S2/c1-28-30(3)69-48-41(28)42(33-12-14-35(50)15-13-33)54-37(45-57-56-31(4)59(45)48)23-39(61)51-16-17-65-18-19-66-20-21-67-26-40(62)55-44(49(5,6)7)47(64)58-25-36(60)22-38(58)46(63)52-24-32-8-10-34(11-9-32)43-29(2)53-27-68-43/h8-15,36-38,44,53,60H,16-27H2,1-7H3,(H,51,61)(H,52,63)(H,55,62)/t36-,37+,38+,44-/m1/s1 ; 759 InChIKey InChI 1.03 HJITZUXCPZGZPX-PYNGZGNASA-N 759 SMILES_CANONICAL CACTVS 3.385 "CC1=C(SCN1)c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)C(C)(C)C)cc2" 759 SMILES CACTVS 3.385 "CC1=C(SCN1)c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)COCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)C(C)(C)C)cc2" 759 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCc5ccc(cc5)C6=C(NCS6)C)O)C(C)(C)C)c7ccc(cc7)Cl)C" 759 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)C6=C(NCS6)C)O)C(C)(C)C)c7ccc(cc7)Cl)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 759 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ;(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-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 759 "Create component" 2016-08-26 EBI 759 "Initial release" 2017-03-08 RCSB #