data_GK7 # _chem_comp.id GK7 _chem_comp.name "methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H55 N7 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2019-12-11 _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 825.971 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GK7 _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 6DIQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 GK7 C10 C1 C 0 1 Y N N -13.788 -15.658 15.401 -13.788 -15.658 15.401 C10 GK7 1 GK7 C13 C2 C 0 1 N N N -12.897 -18.365 16.640 -12.897 -18.365 16.640 C13 GK7 2 GK7 C20 C3 C 0 1 N N N -15.510 -24.613 15.826 -15.510 -24.613 15.826 C20 GK7 3 GK7 C21 C4 C 0 1 N N N -14.488 -25.593 15.197 -14.488 -25.593 15.197 C21 GK7 4 GK7 C22 C5 C 0 1 N N R -12.163 -22.644 14.062 -12.163 -22.644 14.062 C22 GK7 5 GK7 C24 C6 C 0 1 N N N -13.082 -20.819 15.609 -13.082 -20.819 15.609 C24 GK7 6 GK7 C26 C7 C 0 1 N N N -10.937 -23.185 14.831 -10.937 -23.185 14.831 C26 GK7 7 GK7 C01 C8 C 0 1 N N N -15.057 -18.339 17.232 -15.057 -18.339 17.232 C01 GK7 8 GK7 C02 C9 C 0 1 N N S -17.215 -20.495 16.260 -17.215 -20.495 16.260 C02 GK7 9 GK7 C03 C10 C 0 1 N N N -16.389 -22.405 17.763 -16.389 -22.405 17.763 C03 GK7 10 GK7 C04 C11 C 0 1 N N N -15.480 -24.767 17.372 -15.480 -24.767 17.372 C04 GK7 11 GK7 C05 C12 C 0 1 N N N -13.485 -25.181 14.403 -13.485 -25.181 14.403 C05 GK7 12 GK7 C06 C13 C 0 1 N N S -13.281 -23.689 14.084 -13.281 -23.689 14.084 C06 GK7 13 GK7 C07 C14 C 0 1 N N N -12.404 -23.533 12.842 -12.404 -23.533 12.842 C07 GK7 14 GK7 C08 C15 C 0 1 N N N -15.092 -15.453 13.111 -15.092 -15.453 13.111 C08 GK7 15 GK7 C09 C16 C 0 1 Y N N -14.062 -14.897 14.097 -14.062 -14.897 14.097 C09 GK7 16 GK7 C12 C17 C 0 1 N N R -14.112 -17.451 16.914 -14.112 -17.451 16.914 C12 GK7 17 GK7 C14 C18 C 0 1 N N S -13.593 -19.362 15.606 -13.593 -19.362 15.606 C14 GK7 18 GK7 C16 C19 C 0 1 N N N -15.842 -20.474 15.597 -15.842 -20.474 15.597 C16 GK7 19 GK7 C18 C20 C 0 1 N N N -17.479 -21.919 16.750 -17.479 -21.919 16.750 C18 GK7 20 GK7 C19 C21 C 0 1 N N N -16.605 -23.929 18.029 -16.605 -23.929 18.029 C19 GK7 21 GK7 C32 C22 C 0 1 N N N -8.303 -22.089 17.625 -8.303 -22.089 17.625 C32 GK7 22 GK7 C33 C23 C 0 1 N N N -6.844 -22.327 17.997 -6.844 -22.327 17.997 C33 GK7 23 GK7 C34 C24 C 0 1 N N N -7.218 -21.164 17.076 -7.218 -21.164 17.076 C34 GK7 24 GK7 C36 C25 C 0 1 N N N -19.140 -19.029 15.518 -19.140 -19.029 15.518 C36 GK7 25 GK7 C38 C26 C 0 1 N N S -20.259 -18.794 14.501 -20.259 -18.794 14.501 C38 GK7 26 GK7 C41 C27 C 0 1 Y N N -12.118 -13.929 16.066 -12.118 -13.929 16.066 C41 GK7 27 GK7 C42 C28 C 0 1 Y N N -11.087 -13.408 17.092 -11.087 -13.408 17.092 C42 GK7 28 GK7 C43 C29 C 0 1 Y N N -10.339 -12.115 16.784 -10.339 -12.115 16.784 C43 GK7 29 GK7 C45 C30 C 0 1 N N N -9.211 -12.447 18.828 -9.211 -12.447 18.828 C45 GK7 30 GK7 C46 C31 C 0 1 Y N N -10.592 -11.336 15.491 -10.592 -11.336 15.491 C46 GK7 31 GK7 C47 C32 C 0 1 Y N N -11.612 -11.861 14.484 -11.612 -11.861 14.484 C47 GK7 32 GK7 C48 C33 C 0 1 Y N N -12.375 -13.174 14.793 -12.375 -13.174 14.793 C48 GK7 33 GK7 C50 C34 C 0 1 N N N -9.240 -21.503 18.700 -9.240 -21.503 18.700 C50 GK7 34 GK7 C51 C35 C 0 1 N N N -20.066 -17.487 13.722 -20.066 -17.487 13.722 C51 GK7 35 GK7 C52 C36 C 0 1 N N N -22.197 -20.023 15.479 -22.197 -20.023 15.479 C52 GK7 36 GK7 C55 C37 C 0 1 N N N -23.956 -21.284 16.487 -23.956 -21.284 16.487 C55 GK7 37 GK7 C56 C38 C 0 1 N N N -18.713 -17.483 12.965 -18.713 -17.483 12.965 C56 GK7 38 GK7 C57 C39 C 0 1 N N N -20.122 -16.328 14.739 -20.122 -16.328 14.739 C57 GK7 39 GK7 C58 C40 C 0 1 N N N -21.216 -17.358 12.687 -21.216 -17.358 12.687 C58 GK7 40 GK7 N15 N1 N 0 1 N N N -14.834 -19.470 16.053 -14.834 -19.470 16.053 N15 GK7 41 GK7 N23 N2 N 0 1 N N N -12.562 -21.262 14.313 -12.562 -21.262 14.313 N23 GK7 42 GK7 N28 N3 N 0 1 N N N -10.312 -22.489 15.667 -10.312 -22.489 15.667 N28 GK7 43 GK7 N35 N4 N 0 1 N N N -18.263 -20.197 15.307 -18.263 -20.197 15.307 N35 GK7 44 GK7 N39 N5 N 0 1 N N N -21.488 -18.760 15.252 -21.488 -18.760 15.252 N39 GK7 45 GK7 N40 N6 N 0 1 Y N N -12.832 -15.177 16.360 -12.832 -15.177 16.360 N40 GK7 46 GK7 N49 N7 N 0 1 Y N N -13.350 -13.669 13.812 -13.350 -13.669 13.812 N49 GK7 47 GK7 O11 O1 O 0 1 N N N -14.499 -16.836 15.644 -14.499 -16.836 15.644 O11 GK7 48 GK7 O17 O2 O 0 1 N N N -15.598 -21.243 14.745 -15.598 -21.243 14.745 O17 GK7 49 GK7 O25 O3 O 0 1 N N N -13.150 -21.526 16.548 -13.150 -21.526 16.548 O25 GK7 50 GK7 O27 O4 O 0 1 N N N -10.503 -24.471 14.575 -10.503 -24.471 14.575 O27 GK7 51 GK7 O30 O5 O 0 1 N N N -9.402 -24.479 17.078 -9.402 -24.479 17.078 O30 GK7 52 GK7 O31 O6 O 0 1 N N N -7.972 -23.675 15.459 -7.972 -23.675 15.459 O31 GK7 53 GK7 O37 O7 O 0 1 N N N -19.000 -18.322 16.454 -19.000 -18.322 16.454 O37 GK7 54 GK7 O44 O8 O 0 1 N N N -9.418 -11.632 17.704 -9.418 -11.632 17.704 O44 GK7 55 GK7 O53 O9 O 0 1 N N N -21.935 -20.971 14.825 -21.935 -20.971 14.825 O53 GK7 56 GK7 O54 O10 O 0 1 N N N -23.197 -20.089 16.473 -23.197 -20.089 16.473 O54 GK7 57 GK7 S29 S1 S 0 1 N N N -8.984 -23.262 16.410 -8.984 -23.262 16.410 S29 GK7 58 GK7 H132 H1 H 0 0 N N N -12.552 -18.881 17.548 -12.552 -18.881 17.548 H132 GK7 59 GK7 H131 H2 H 0 0 N N N -12.057 -17.817 16.188 -12.057 -17.817 16.188 H131 GK7 60 GK7 H201 H3 H 0 0 N N N -15.245 -23.581 15.554 -15.245 -23.581 15.554 H201 GK7 61 GK7 H202 H4 H 0 0 N N N -16.519 -24.844 15.453 -16.519 -24.844 15.453 H202 GK7 62 GK7 H211 H5 H 0 0 N N N -14.585 -26.648 15.405 -14.585 -26.648 15.405 H211 GK7 63 GK7 H011 H6 H 0 0 N N N -16.062 -17.895 17.181 -16.062 -17.895 17.181 H011 GK7 64 GK7 H012 H7 H 0 0 N N N -14.893 -18.762 18.234 -14.893 -18.762 18.234 H012 GK7 65 GK7 H021 H8 H 0 0 N N N -17.236 -19.794 17.108 -17.236 -19.794 17.108 H021 GK7 66 GK7 H032 H9 H 0 0 N N N -15.388 -22.241 17.338 -15.388 -22.241 17.338 H032 GK7 67 GK7 H031 H10 H 0 0 N N N -16.483 -21.847 18.706 -16.483 -21.847 18.706 H031 GK7 68 GK7 H041 H11 H 0 0 N N N -15.621 -25.827 17.632 -15.621 -25.827 17.632 H041 GK7 69 GK7 H042 H12 H 0 0 N N N -14.506 -24.423 17.750 -14.506 -24.423 17.750 H042 GK7 70 GK7 H051 H13 H 0 0 N N N -12.810 -25.910 13.981 -12.809 -25.910 13.981 H051 GK7 71 GK7 H061 H14 H 0 0 N N N -14.255 -23.203 13.922 -14.255 -23.203 13.922 H061 GK7 72 GK7 H071 H15 H 0 0 N N N -12.825 -23.102 11.922 -12.825 -23.102 11.922 H071 GK7 73 GK7 H072 H16 H 0 0 N N N -11.677 -24.316 12.580 -11.677 -24.316 12.580 H072 GK7 74 GK7 H083 H17 H 0 0 N N N -15.162 -14.787 12.238 -15.162 -14.787 12.238 H083 GK7 75 GK7 H082 H18 H 0 0 N N N -14.781 -16.456 12.783 -14.781 -16.456 12.783 H082 GK7 76 GK7 H081 H19 H 0 0 N N N -16.074 -15.516 13.603 -16.074 -15.516 13.603 H081 GK7 77 GK7 H121 H20 H 0 0 N N N -13.889 -16.709 17.695 -13.889 -16.709 17.695 H121 GK7 78 GK7 H141 H21 H 0 0 N N N -13.526 -18.941 14.592 -13.526 -18.941 14.592 H141 GK7 79 GK7 H181 H22 H 0 0 N N N -18.461 -21.947 17.245 -18.461 -21.947 17.245 H181 GK7 80 GK7 H182 H23 H 0 0 N N N -17.485 -22.597 15.884 -17.485 -22.597 15.884 H182 GK7 81 GK7 H191 H24 H 0 0 N N N -17.575 -24.235 17.609 -17.575 -24.235 17.609 H191 GK7 82 GK7 H192 H25 H 0 0 N N N -16.602 -24.110 19.114 -16.602 -24.110 19.114 H192 GK7 83 GK7 H332 H26 H 0 0 N N N -6.308 -23.199 17.592 -6.308 -23.198 17.593 H332 GK7 84 GK7 H331 H27 H 0 0 N N N -6.498 -22.128 19.022 -6.498 -22.128 19.022 H331 GK7 85 GK7 H342 H28 H 0 0 N N N -6.953 -21.199 16.009 -6.952 -21.199 16.009 H342 GK7 86 GK7 H341 H29 H 0 0 N N N -7.142 -20.128 17.439 -7.142 -20.128 17.439 H341 GK7 87 GK7 H381 H30 H 0 0 N N N -20.274 -19.632 13.789 -20.274 -19.632 13.789 H381 GK7 88 GK7 H421 H31 H 0 0 N N N -10.900 -13.948 18.008 -10.900 -13.948 18.008 H421 GK7 89 GK7 H452 H32 H 0 0 N N N -8.469 -11.978 19.490 -8.469 -11.978 19.490 H452 GK7 90 GK7 H453 H33 H 0 0 N N N -10.160 -12.571 19.371 -10.160 -12.571 19.371 H453 GK7 91 GK7 H451 H34 H 0 0 N N N -8.843 -13.432 18.504 -8.843 -13.432 18.504 H451 GK7 92 GK7 H461 H35 H 0 0 N N N -10.053 -10.422 15.293 -10.053 -10.422 15.293 H461 GK7 93 GK7 H471 H36 H 0 0 N N N -11.800 -11.323 13.566 -11.800 -11.323 13.566 H471 GK7 94 GK7 H501 H37 H 0 0 N N N -8.673 -20.818 19.347 -8.673 -20.818 19.347 H501 GK7 95 GK7 H502 H38 H 0 0 N N N -10.059 -20.953 18.212 -10.059 -20.953 18.212 H502 GK7 96 GK7 H503 H39 H 0 0 N N N -9.657 -22.320 19.307 -9.658 -22.320 19.307 H503 GK7 97 GK7 H551 H40 H 0 0 N N N -24.703 -21.235 17.293 -24.703 -21.235 17.293 H551 GK7 98 GK7 H553 H41 H 0 0 N N N -24.467 -21.405 15.520 -24.467 -21.405 15.521 H553 GK7 99 GK7 H552 H42 H 0 0 N N N -23.288 -22.141 16.658 -23.288 -22.141 16.658 H552 GK7 100 GK7 H563 H43 H 0 0 N N N -17.888 -17.574 13.687 -17.888 -17.574 13.687 H563 GK7 101 GK7 H562 H44 H 0 0 N N N -18.682 -18.331 12.265 -18.682 -18.331 12.265 H562 GK7 102 GK7 H561 H45 H 0 0 N N N -18.609 -16.541 12.406 -18.609 -16.542 12.406 H561 GK7 103 GK7 H572 H46 H 0 0 N N N -19.301 -16.435 15.464 -19.301 -16.435 15.464 H572 GK7 104 GK7 H573 H47 H 0 0 N N N -20.020 -15.370 14.209 -20.020 -15.370 14.209 H573 GK7 105 GK7 H571 H48 H 0 0 N N N -21.085 -16.352 15.270 -21.085 -16.352 15.270 H571 GK7 106 GK7 H581 H49 H 0 0 N N N -22.183 -17.359 13.211 -22.183 -17.360 13.211 H581 GK7 107 GK7 H583 H50 H 0 0 N N N -21.103 -16.417 12.129 -21.103 -16.417 12.129 H583 GK7 108 GK7 H582 H51 H 0 0 N N N -21.177 -18.206 11.988 -21.177 -18.206 11.988 H582 GK7 109 GK7 H231 H52 H 0 0 N N N -12.477 -20.594 13.574 -12.477 -20.594 13.574 H231 GK7 110 GK7 H1 H53 H 0 1 N N N -10.573 -21.548 15.883 -10.573 -21.548 15.883 H1 GK7 111 GK7 H351 H54 H 0 0 N N N -18.393 -20.782 14.506 -18.393 -20.782 14.506 H351 GK7 112 GK7 H391 H55 H 0 0 N N N -21.848 -17.898 15.609 -21.848 -17.898 15.609 H391 GK7 113 # # 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 GK7 C58 C51 SING N N 1 GK7 C07 C22 SING N N 2 GK7 C07 C06 SING N N 3 GK7 C56 C51 SING N N 4 GK7 C08 C09 SING N N 5 GK7 C51 C38 SING N N 6 GK7 C51 C57 SING N N 7 GK7 N49 C09 DOUB Y N 8 GK7 N49 C48 SING Y N 9 GK7 C22 C06 SING N N 10 GK7 C22 N23 SING N N 11 GK7 C22 C26 SING N N 12 GK7 C06 C05 SING N N 13 GK7 C09 C10 SING Y N 14 GK7 N23 C24 SING N N 15 GK7 C05 C21 DOUB N Z 16 GK7 C47 C48 DOUB Y N 17 GK7 C47 C46 SING Y N 18 GK7 C38 N39 SING N N 19 GK7 C38 C36 SING N N 20 GK7 O27 C26 DOUB N N 21 GK7 O17 C16 DOUB N N 22 GK7 C48 C41 SING Y N 23 GK7 O53 C52 DOUB N N 24 GK7 C26 N28 SING N N 25 GK7 C21 C20 SING N N 26 GK7 N39 C52 SING N N 27 GK7 N35 C36 SING N N 28 GK7 N35 C02 SING N N 29 GK7 C10 O11 SING N N 30 GK7 C10 N40 DOUB Y N 31 GK7 O31 S29 DOUB N N 32 GK7 C52 O54 SING N N 33 GK7 C46 C43 DOUB Y N 34 GK7 C36 O37 DOUB N N 35 GK7 C16 N15 SING N N 36 GK7 C16 C02 SING N N 37 GK7 C14 C24 SING N N 38 GK7 C14 N15 SING N N 39 GK7 C14 C13 SING N N 40 GK7 C24 O25 DOUB N N 41 GK7 O11 C12 SING N N 42 GK7 N28 S29 SING N N 43 GK7 C20 C04 SING N N 44 GK7 N15 C01 SING N N 45 GK7 C41 N40 SING Y N 46 GK7 C41 C42 DOUB Y N 47 GK7 C02 C18 SING N N 48 GK7 S29 O30 DOUB N N 49 GK7 S29 C32 SING N N 50 GK7 O54 C55 SING N N 51 GK7 C13 C12 SING N N 52 GK7 C18 C03 SING N N 53 GK7 C43 C42 SING Y N 54 GK7 C43 O44 SING N N 55 GK7 C12 C01 SING N N 56 GK7 C34 C32 SING N N 57 GK7 C34 C33 SING N N 58 GK7 C04 C19 SING N N 59 GK7 C32 C33 SING N N 60 GK7 C32 C50 SING N N 61 GK7 O44 C45 SING N N 62 GK7 C03 C19 SING N N 63 GK7 C13 H132 SING N N 64 GK7 C13 H131 SING N N 65 GK7 C20 H201 SING N N 66 GK7 C20 H202 SING N N 67 GK7 C21 H211 SING N N 68 GK7 C01 H011 SING N N 69 GK7 C01 H012 SING N N 70 GK7 C02 H021 SING N N 71 GK7 C03 H032 SING N N 72 GK7 C03 H031 SING N N 73 GK7 C04 H041 SING N N 74 GK7 C04 H042 SING N N 75 GK7 C05 H051 SING N N 76 GK7 C06 H061 SING N N 77 GK7 C07 H071 SING N N 78 GK7 C07 H072 SING N N 79 GK7 C08 H083 SING N N 80 GK7 C08 H082 SING N N 81 GK7 C08 H081 SING N N 82 GK7 C12 H121 SING N N 83 GK7 C14 H141 SING N N 84 GK7 C18 H181 SING N N 85 GK7 C18 H182 SING N N 86 GK7 C19 H191 SING N N 87 GK7 C19 H192 SING N N 88 GK7 C33 H332 SING N N 89 GK7 C33 H331 SING N N 90 GK7 C34 H342 SING N N 91 GK7 C34 H341 SING N N 92 GK7 C38 H381 SING N N 93 GK7 C42 H421 SING N N 94 GK7 C45 H452 SING N N 95 GK7 C45 H453 SING N N 96 GK7 C45 H451 SING N N 97 GK7 C46 H461 SING N N 98 GK7 C47 H471 SING N N 99 GK7 C50 H501 SING N N 100 GK7 C50 H502 SING N N 101 GK7 C50 H503 SING N N 102 GK7 C55 H551 SING N N 103 GK7 C55 H553 SING N N 104 GK7 C55 H552 SING N N 105 GK7 C56 H563 SING N N 106 GK7 C56 H562 SING N N 107 GK7 C56 H561 SING N N 108 GK7 C57 H572 SING N N 109 GK7 C57 H573 SING N N 110 GK7 C57 H571 SING N N 111 GK7 C58 H581 SING N N 112 GK7 C58 H583 SING N N 113 GK7 C58 H582 SING N N 114 GK7 N23 H231 SING N N 115 GK7 N28 H1 SING N N 116 GK7 N35 H351 SING N N 117 GK7 N39 H391 SING N N 118 # # 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 GK7 SMILES ACDLabs 12.01 "c6(OC1CC2C(=O)NC3(C(C=CCCCCCC(C(N2C1)=O)NC(=O)C(NC(OC)=O)C(C)(C)C)C3)C(NS(C4(CC4)C)(=O)=O)=O)nc5cc(OC)ccc5nc6C" GK7 InChI InChI 1.03 "InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1" GK7 InChIKey InChI 1.03 KNHVGXZTFPBTRE-VQPXEURISA-N GK7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@H](C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6)C(C)(C)C" GK7 SMILES CACTVS 3.385 "COC(=O)N[CH](C(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6)C(C)(C)C" GK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)C(=O)NS(=O)(=O)C6(CC6)C" GK7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(C(C)(C)C)NC(=O)OC)C(=O)NS(=O)(=O)C6(CC6)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 GK7 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate" GK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(2~{S})-1-[[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GK7 "Create component" 2018-05-24 RCSB GK7 "Initial release" 2019-07-31 RCSB GK7 "Other modification" 2019-12-11 RCSB ##