data_GKJ # _chem_comp.id GKJ _chem_comp.name ;pentyl [(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]carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H52 N6 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "P4-2 (JZ01-19)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 768.919 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GKJ _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 6DIT _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 GKJ C10 C1 C 0 1 Y N N -13.650 -15.612 15.574 -3.108 2.073 -1.848 C10 GKJ 1 GKJ C13 C2 C 0 1 N N N -12.845 -18.327 16.698 0.391 1.154 -2.154 C13 GKJ 2 GKJ C20 C3 C 0 1 N N N -15.622 -24.592 15.944 4.404 -3.745 0.252 C20 GKJ 3 GKJ C21 C4 C 0 1 N N N -14.630 -25.570 15.267 5.714 -3.079 0.581 C21 GKJ 4 GKJ C22 C5 C 0 1 N N R -12.156 -22.717 13.985 4.746 -0.507 -1.562 C22 GKJ 5 GKJ C24 C6 C 0 1 N N N -13.046 -20.884 15.661 2.385 -0.159 -1.449 C24 GKJ 6 GKJ C26 C7 C 0 1 N N N -10.952 -23.288 14.772 4.849 0.395 -0.365 C26 GKJ 7 GKJ C01 C8 C 0 1 N N N -14.945 -18.590 17.365 -1.154 -0.318 -0.941 C01 GKJ 8 GKJ C02 C9 C 0 1 N N S -17.219 -20.521 16.296 -0.420 -2.751 0.599 C02 GKJ 9 GKJ C03 C10 C 0 1 N N N -16.455 -22.356 17.857 1.657 -3.777 1.538 C03 GKJ 10 GKJ C04 C11 C 0 1 N N N -15.460 -24.677 17.481 3.987 -4.667 1.400 C04 GKJ 11 GKJ C05 C12 C 0 1 N N N -13.611 -25.161 14.488 6.213 -2.191 -0.247 C05 GKJ 12 GKJ C06 C13 C 0 1 N N S -13.341 -23.657 14.217 5.461 -1.859 -1.509 C06 GKJ 13 GKJ C07 C14 C 0 1 N N N -12.531 -23.743 12.919 6.001 -0.739 -2.402 C07 GKJ 14 GKJ C08 C15 C 0 1 N N N -14.969 -15.382 13.282 -4.073 2.133 -4.172 C08 GKJ 15 GKJ C09 C16 C 0 1 Y N N -13.932 -14.835 14.271 -4.166 2.430 -2.697 C09 GKJ 16 GKJ C12 C17 C 0 1 N N R -13.798 -17.567 17.014 -0.970 1.121 -1.443 C12 GKJ 17 GKJ C14 C18 C 0 1 N N S -13.596 -19.422 15.704 0.985 -0.252 -1.996 C14 GKJ 18 GKJ C16 C19 C 0 1 N N N -15.843 -20.474 15.621 0.515 -2.102 -0.386 C16 GKJ 19 GKJ C18 C20 C 0 1 N N N -17.482 -21.954 16.762 0.209 -4.042 1.126 C18 GKJ 20 GKJ C19 C21 C 0 1 N N N -16.622 -23.878 18.166 2.506 -5.019 1.260 C19 GKJ 21 GKJ C32 C22 C 0 1 N N N -8.207 -22.142 17.713 6.830 2.319 1.317 C32 GKJ 22 GKJ C33 C23 C 0 1 N N N -7.106 -21.219 17.195 7.380 3.077 2.527 C33 GKJ 23 GKJ C34 C24 C 0 1 N N N -6.752 -22.425 18.074 7.908 3.388 1.125 C34 GKJ 24 GKJ C36 C25 C 0 1 N N N -18.461 -18.777 14.966 -2.836 -3.069 0.644 C36 GKJ 25 GKJ C39 C26 C 0 1 N N N -19.774 -17.275 13.676 -5.207 -3.250 0.843 C39 GKJ 26 GKJ C40 C27 C 0 1 N N N -21.051 -17.382 12.560 -10.184 -3.690 0.821 C40 GKJ 27 GKJ C41 C28 C 0 1 N N N -18.837 -16.486 13.080 -6.437 -3.474 -0.039 C41 GKJ 28 GKJ C43 C29 C 0 1 Y N N -11.967 -13.871 16.243 -4.256 2.926 -0.051 C43 GKJ 29 GKJ C44 C30 C 0 1 Y N N -10.935 -13.368 17.283 -4.353 3.208 1.321 C44 GKJ 30 GKJ C45 C31 C 0 1 Y N N -10.167 -12.066 17.016 -5.472 3.823 1.808 C45 GKJ 31 GKJ C47 C32 C 0 1 N N N -8.957 -12.365 19.095 -6.757 4.739 3.586 C47 GKJ 32 GKJ C48 C33 C 0 1 Y N N -10.433 -11.270 15.724 -6.524 4.176 0.957 C48 GKJ 33 GKJ C49 C34 C 0 1 Y N N -11.461 -11.772 14.697 -6.460 3.917 -0.376 C49 GKJ 34 GKJ C50 C35 C 0 1 Y N N -12.233 -13.097 14.970 -5.324 3.286 -0.912 C50 GKJ 35 GKJ C52 C36 C 0 1 N N N -9.107 -21.595 18.836 7.247 0.857 1.150 C52 GKJ 36 GKJ C53 C37 C 0 1 N N N -19.047 -16.728 11.486 -7.696 -3.470 0.832 C53 GKJ 37 GKJ C54 C38 C 0 1 N N N -20.399 -17.606 11.381 -8.926 -3.693 -0.050 C54 GKJ 38 GKJ N15 N1 N 0 1 N N N -14.809 -19.556 16.159 0.142 -0.989 -1.051 N15 GKJ 39 GKJ N23 N2 N 0 1 N N N -12.614 -21.351 14.336 3.439 -0.489 -2.259 N23 GKJ 40 GKJ N28 N3 N 0 1 N N N -10.221 -22.471 15.722 4.887 1.732 -0.530 N28 GKJ 41 GKJ N35 N4 N 0 1 N N N -18.243 -20.171 15.343 -1.689 -3.061 -0.065 N35 GKJ 42 GKJ N42 N5 N 0 1 Y N N -12.678 -15.130 16.536 -3.172 2.324 -0.556 N42 GKJ 43 GKJ N51 N6 N 0 1 Y N N -13.225 -13.593 13.990 -5.237 3.020 -2.220 N51 GKJ 44 GKJ O11 O1 O 0 1 N N N -14.344 -16.815 15.827 -2.013 1.459 -2.360 O11 GKJ 45 GKJ O17 O2 O 0 1 N N N -15.593 -21.173 14.689 1.611 -2.582 -0.584 O17 GKJ 46 GKJ O25 O3 O 0 1 N N N -13.037 -21.581 16.630 2.576 0.203 -0.307 O25 GKJ 47 GKJ O27 O4 O 0 1 N N N -10.585 -24.408 14.593 4.896 -0.079 0.750 O27 GKJ 48 GKJ O30 O5 O 0 1 N N N -7.918 -23.759 15.516 4.195 2.289 1.735 O30 GKJ 49 GKJ O31 O6 O 0 1 N N N -9.372 -24.500 17.156 5.097 4.034 0.231 O31 GKJ 50 GKJ O37 O7 O 0 1 N N N -17.965 -17.877 15.571 -2.807 -2.908 1.848 O37 GKJ 51 GKJ O38 O8 O 0 1 N N N -19.285 -18.561 13.841 -4.013 -3.254 0.017 O38 GKJ 52 GKJ O46 O9 O 0 1 N N N -9.226 -11.589 17.942 -5.563 4.094 3.136 O46 GKJ 53 GKJ S29 S1 S 0 1 N N N -8.917 -23.284 16.478 5.147 2.721 0.772 S29 GKJ 54 GKJ H131 H1 H 0 0 N N N -12.055 -17.778 16.164 0.257 1.388 -3.210 H131 GKJ 55 GKJ H132 H2 H 0 0 N N N -12.415 -18.819 17.583 1.042 1.891 -1.685 H132 GKJ 56 GKJ H202 H3 H 0 0 N N N -15.412 -23.566 15.609 3.638 -2.984 0.102 H202 GKJ 57 GKJ H201 H4 H 0 0 N N N -16.651 -24.864 15.668 4.515 -4.330 -0.661 H201 GKJ 58 GKJ H211 H5 H 0 0 N N N -14.762 -26.630 15.427 6.237 -3.327 1.491 H211 GKJ 59 GKJ H011 H6 H 0 0 N N N -14.760 -19.100 18.322 -1.479 -0.309 0.099 H011 GKJ 60 GKJ H012 H7 H 0 0 N N N -15.932 -18.105 17.393 -1.891 -0.834 -1.556 H012 GKJ 61 GKJ H021 H8 H 0 0 N N N -17.233 -19.840 17.160 -0.602 -2.070 1.430 H021 GKJ 62 GKJ H032 H9 H 0 0 N N N -15.434 -22.161 17.496 2.048 -2.935 0.967 H032 GKJ 63 GKJ H031 H10 H 0 0 N N N -16.639 -21.771 18.770 1.694 -3.542 2.602 H031 GKJ 64 GKJ H041 H11 H 0 0 N N N -15.501 -25.730 17.798 4.582 -5.580 1.367 H041 GKJ 65 GKJ H042 H12 H 0 0 N N N -14.493 -24.243 17.774 4.152 -4.161 2.351 H042 GKJ 66 GKJ H051 H13 H 0 0 N N N -12.964 -25.900 14.039 7.149 -1.706 -0.023 H051 GKJ 67 GKJ H061 H14 H 0 0 N N N -14.290 -23.128 14.042 4.976 -2.703 -2.001 H061 GKJ 68 GKJ H071 H15 H 0 0 N N N -12.977 -23.412 11.970 5.872 -0.848 -3.479 H071 GKJ 69 GKJ H072 H16 H 0 0 N N N -11.878 -24.609 12.735 6.918 -0.241 -2.086 H072 GKJ 70 GKJ H082 H17 H 0 0 N N N -15.046 -14.705 12.419 -4.486 1.144 -4.370 H082 GKJ 71 GKJ H081 H18 H 0 0 N N N -14.657 -16.379 12.938 -4.636 2.880 -4.730 H081 GKJ 72 GKJ H083 H19 H 0 0 N N N -15.947 -15.455 13.780 -3.028 2.158 -4.482 H083 GKJ 73 GKJ H121 H20 H 0 0 N N N -13.612 -16.894 17.864 -0.971 1.814 -0.602 H121 GKJ 74 GKJ H141 H21 H 0 0 N N N -13.574 -19.010 14.684 0.994 -0.761 -2.960 H141 GKJ 75 GKJ H182 H22 H 0 0 N N N -18.499 -22.021 17.175 -0.355 -4.395 1.989 H182 GKJ 76 GKJ H181 H23 H 0 0 N N N -17.388 -22.638 15.906 0.188 -4.802 0.344 H181 GKJ 77 GKJ H192 H24 H 0 0 N N N -16.586 -24.038 19.254 2.249 -5.801 1.974 H192 GKJ 78 GKJ H191 H25 H 0 0 N N N -17.589 -24.228 17.775 2.311 -5.373 0.248 H191 GKJ 79 GKJ H331 H26 H 0 0 N N N -6.844 -21.220 16.127 6.731 3.817 2.996 H331 GKJ 80 GKJ H332 H27 H 0 0 N N N -7.009 -20.199 17.595 8.040 2.533 3.204 H332 GKJ 81 GKJ H341 H28 H 0 0 N N N -6.401 -22.270 19.105 8.915 3.048 0.879 H341 GKJ 82 GKJ H342 H29 H 0 0 N N N -6.235 -23.292 17.637 7.606 4.332 0.671 H342 GKJ 83 GKJ H1 H30 H 0 1 N N N -20.030 -16.855 14.660 -5.294 -2.290 1.352 H1 GKJ 84 GKJ H391 H31 H 0 0 N N N -20.675 -17.307 13.046 -5.140 -4.049 1.582 H391 GKJ 85 GKJ H401 H32 H 0 0 N N N -21.993 -17.949 12.572 -10.117 -4.488 1.560 H401 GKJ 86 GKJ H402 H33 H 0 0 N N N -20.416 -17.708 13.397 -10.271 -2.730 1.329 H402 GKJ 87 GKJ H2 H34 H 0 1 N N N -21.268 -16.308 12.661 -11.061 -3.849 0.193 H2 GKJ 88 GKJ H411 H35 H 0 0 N N N -19.000 -15.429 13.337 -6.504 -2.675 -0.778 H411 GKJ 89 GKJ H412 H36 H 0 0 N N N -17.825 -16.786 13.388 -6.350 -4.434 -0.548 H412 GKJ 90 GKJ H441 H37 H 0 0 N N N -10.757 -13.929 18.189 -3.548 2.939 1.988 H441 GKJ 91 GKJ H472 H38 H 0 0 N N N -8.203 -11.855 19.713 -6.863 5.700 3.082 H472 GKJ 92 GKJ H473 H39 H 0 0 N N N -9.882 -12.491 19.676 -7.618 4.111 3.355 H473 GKJ 93 GKJ H471 H40 H 0 0 N N N -8.577 -13.352 18.792 -6.701 4.897 4.663 H471 GKJ 94 GKJ H481 H41 H 0 0 N N N -9.894 -10.353 15.538 -7.398 4.661 1.364 H481 GKJ 95 GKJ H491 H42 H 0 0 N N N -11.646 -11.210 13.793 -7.280 4.195 -1.022 H491 GKJ 96 GKJ H521 H43 H 0 0 N N N -9.852 -22.356 19.113 6.923 0.285 2.020 H521 GKJ 97 GKJ H523 H44 H 0 0 N N N -8.490 -21.349 19.713 6.783 0.447 0.253 H523 GKJ 98 GKJ H522 H45 H 0 0 N N N -9.622 -20.689 18.484 8.331 0.796 1.059 H522 GKJ 99 GKJ H532 H46 H 0 0 N N N -19.165 -15.769 10.960 -7.628 -4.268 1.571 H532 GKJ 100 GKJ H531 H47 H 0 0 N N N -18.194 -17.277 11.061 -7.783 -2.510 1.341 H531 GKJ 101 GKJ H541 H48 H 0 0 N N N -20.160 -18.674 11.267 -8.839 -4.653 -0.559 H541 GKJ 102 GKJ H542 H49 H 0 0 N N N -21.012 -17.274 10.530 -8.993 -2.895 -0.789 H542 GKJ 103 GKJ H231 H50 H 0 0 N N N -12.631 -20.679 13.596 3.339 -0.692 -3.203 H231 GKJ 104 GKJ H3 H51 H 0 1 N N N -10.457 -21.519 15.918 4.763 2.115 -1.413 H3 GKJ 105 GKJ H351 H52 H 0 0 N N N -18.809 -20.889 14.937 -1.704 -3.261 -1.014 H351 GKJ 106 # # 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 GKJ C10 C09 DOUB Y N 1 GKJ C10 N42 SING Y N 2 GKJ C10 O11 SING N N 3 GKJ C13 C12 SING N N 4 GKJ C13 C14 SING N N 5 GKJ C20 C21 SING N N 6 GKJ C20 C04 SING N N 7 GKJ C21 C05 DOUB N Z 8 GKJ C22 C26 SING N N 9 GKJ C22 C06 SING N N 10 GKJ C22 C07 SING N N 11 GKJ C22 N23 SING N N 12 GKJ C24 C14 SING N N 13 GKJ C24 N23 SING N N 14 GKJ C24 O25 DOUB N N 15 GKJ C26 N28 SING N N 16 GKJ C26 O27 DOUB N N 17 GKJ C01 C12 SING N N 18 GKJ C01 N15 SING N N 19 GKJ C02 C16 SING N N 20 GKJ C02 C18 SING N N 21 GKJ C02 N35 SING N N 22 GKJ C03 C18 SING N N 23 GKJ C03 C19 SING N N 24 GKJ C04 C19 SING N N 25 GKJ C05 C06 SING N N 26 GKJ C06 C07 SING N N 27 GKJ C08 C09 SING N N 28 GKJ C09 N51 SING Y N 29 GKJ C12 O11 SING N N 30 GKJ C14 N15 SING N N 31 GKJ C16 N15 SING N N 32 GKJ C16 O17 DOUB N N 33 GKJ C32 C33 SING N N 34 GKJ C32 C34 SING N N 35 GKJ C32 C52 SING N N 36 GKJ C32 S29 SING N N 37 GKJ C33 C34 SING N N 38 GKJ C36 N35 SING N N 39 GKJ C36 O37 DOUB N N 40 GKJ C36 O38 SING N N 41 GKJ C39 C41 SING N N 42 GKJ C39 O38 SING N N 43 GKJ C40 C54 SING N N 44 GKJ C41 C53 SING N N 45 GKJ C43 C44 SING Y N 46 GKJ C43 C50 SING Y N 47 GKJ C43 N42 DOUB Y N 48 GKJ C44 C45 DOUB Y N 49 GKJ C45 C48 SING Y N 50 GKJ C45 O46 SING N N 51 GKJ C47 O46 SING N N 52 GKJ C48 C49 DOUB Y N 53 GKJ C49 C50 SING Y N 54 GKJ C50 N51 DOUB Y N 55 GKJ C53 C54 SING N N 56 GKJ N28 S29 SING N N 57 GKJ O30 S29 DOUB N N 58 GKJ O31 S29 DOUB N N 59 GKJ C13 H131 SING N N 60 GKJ C13 H132 SING N N 61 GKJ C20 H202 SING N N 62 GKJ C20 H201 SING N N 63 GKJ C21 H211 SING N N 64 GKJ C01 H011 SING N N 65 GKJ C01 H012 SING N N 66 GKJ C02 H021 SING N N 67 GKJ C03 H032 SING N N 68 GKJ C03 H031 SING N N 69 GKJ C04 H041 SING N N 70 GKJ C04 H042 SING N N 71 GKJ C05 H051 SING N N 72 GKJ C06 H061 SING N N 73 GKJ C07 H071 SING N N 74 GKJ C07 H072 SING N N 75 GKJ C08 H082 SING N N 76 GKJ C08 H081 SING N N 77 GKJ C08 H083 SING N N 78 GKJ C12 H121 SING N N 79 GKJ C14 H141 SING N N 80 GKJ C18 H182 SING N N 81 GKJ C18 H181 SING N N 82 GKJ C19 H192 SING N N 83 GKJ C19 H191 SING N N 84 GKJ C33 H331 SING N N 85 GKJ C33 H332 SING N N 86 GKJ C34 H341 SING N N 87 GKJ C34 H342 SING N N 88 GKJ C39 H1 SING N N 89 GKJ C39 H391 SING N N 90 GKJ C40 H401 SING N N 91 GKJ C40 H402 SING N N 92 GKJ C40 H2 SING N N 93 GKJ C41 H411 SING N N 94 GKJ C41 H412 SING N N 95 GKJ C44 H441 SING N N 96 GKJ C47 H472 SING N N 97 GKJ C47 H473 SING N N 98 GKJ C47 H471 SING N N 99 GKJ C48 H481 SING N N 100 GKJ C49 H491 SING N N 101 GKJ C52 H521 SING N N 102 GKJ C52 H523 SING N N 103 GKJ C52 H522 SING N N 104 GKJ C53 H532 SING N N 105 GKJ C53 H531 SING N N 106 GKJ C54 H541 SING N N 107 GKJ C54 H542 SING N N 108 GKJ N23 H231 SING N N 109 GKJ N28 H3 SING N N 110 GKJ N35 H351 SING N N 111 # # 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 GKJ SMILES ACDLabs 12.01 "c2(c(C)nc1c(cc(cc1)OC)n2)OC4CC5C(NC6(C(NS(C3(CC3)C)(=O)=O)=O)C(C=CCCCCCC(C(N5C4)=O)NC(=O)OCCCCC)C6)=O" GKJ InChI InChI 1.03 "InChI=1S/C38H52N6O9S/c1-5-6-12-19-52-36(48)41-29-14-11-9-7-8-10-13-25-22-38(25,35(47)43-54(49,50)37(3)17-18-37)42-32(45)31-21-27(23-44(31)34(29)46)53-33-24(2)39-28-16-15-26(51-4)20-30(28)40-33/h10,13,15-16,20,25,27,29,31H,5-9,11-12,14,17-19,21-23H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b13-10-/t25-,27-,29+,31+,38-/m1/s1" GKJ InChIKey InChI 1.03 XMVGSOUFSMLCKC-OJHKTYPMSA-N GKJ SMILES_CANONICAL CACTVS 3.385 "CCCCCOC(=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" GKJ SMILES CACTVS 3.385 "CCCCCOC(=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" GKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C" GKJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCOC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)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 GKJ "SYSTEMATIC NAME" ACDLabs 12.01 "pentyl [(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]carbamate" GKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "pentyl ~{N}-[(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]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 GKJ "Create component" 2018-05-24 RCSB GKJ "Initial release" 2019-07-31 RCSB GKJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GKJ _pdbx_chem_comp_synonyms.name "P4-2 (JZ01-19)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##