data_9H4
# 
_chem_comp.id                                    9H4 
_chem_comp.name                                  
;tert-butyl [(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                               "C37 H50 N6 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-11 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        754.893 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9H4 
_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        5VOJ 
_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 
9H4 C10  C1  C 0 1 Y N N -13.649 -15.582 15.595 -13.649 -15.582 15.595 C10  9H4 1   
9H4 C13  C2  C 0 1 N N N -12.869 -18.230 16.841 -12.869 -18.230 16.841 C13  9H4 2   
9H4 C20  C3  C 0 1 N N N -15.570 -24.564 15.964 -15.570 -24.564 15.964 C20  9H4 3   
9H4 C21  C4  C 0 1 N N N -14.494 -25.526 15.389 -14.494 -25.526 15.389 C21  9H4 4   
9H4 C22  C5  C 0 1 N N R -12.253 -22.619 14.401 -12.253 -22.619 14.401 C22  9H4 5   
9H4 C24  C6  C 0 1 N N N -13.085 -20.714 15.720 -13.085 -20.714 15.720 C24  9H4 6   
9H4 C26  C7  C 0 1 N N N -10.971 -23.194 15.012 -10.971 -23.194 15.012 C26  9H4 7   
9H4 C01  C8  C 0 1 N N N -15.048 -18.422 17.349 -15.048 -18.422 17.349 C01  9H4 8   
9H4 C02  C9  C 0 1 N N S -17.215 -20.407 16.271 -17.215 -20.407 16.271 C02  9H4 9   
9H4 C03  C10 C 0 1 N N N -16.543 -22.271 17.845 -16.543 -22.271 17.845 C03  9H4 10  
9H4 C04  C11 C 0 1 N N N -15.524 -24.581 17.518 -15.524 -24.581 17.518 C04  9H4 11  
9H4 C05  C12 C 0 1 N N N -13.490 -25.154 14.553 -13.490 -25.154 14.553 C05  9H4 12  
9H4 C06  C13 C 0 1 N N S -13.303 -23.690 14.108 -13.303 -23.690 14.108 C06  9H4 13  
9H4 C07  C14 C 0 1 N N N -12.485 -23.079 12.953 -12.485 -23.079 12.953 C07  9H4 14  
9H4 C08  C15 C 0 1 N N N -14.943 -15.408 13.289 -14.943 -15.408 13.289 C08  9H4 15  
9H4 C09  C16 C 0 1 Y N N -13.920 -14.841 14.273 -13.920 -14.841 14.273 C09  9H4 16  
9H4 C12  C17 C 0 1 N N R -13.845 -17.460 17.088 -13.845 -17.460 17.088 C12  9H4 17  
9H4 C14  C18 C 0 1 N N S -13.578 -19.249 15.770 -13.578 -19.249 15.770 C14  9H4 18  
9H4 C16  C19 C 0 1 N N N -15.809 -20.369 15.633 -15.809 -20.369 15.633 C16  9H4 19  
9H4 C18  C20 C 0 1 N N N -17.513 -21.836 16.699 -17.513 -21.836 16.699 C18  9H4 20  
9H4 C19  C21 C 0 1 N N N -16.744 -23.795 18.091 -16.744 -23.795 18.091 C19  9H4 21  
9H4 C32  C22 C 0 1 N N N -8.223  -22.109 17.690 -8.223  -22.109 17.690 C32  9H4 22  
9H4 C33  C23 C 0 1 N N N -7.111  -21.184 17.195 -7.111  -21.184 17.195 C33  9H4 23  
9H4 C34  C24 C 0 1 N N N -6.771  -22.398 18.071 -6.771  -22.398 18.071 C34  9H4 24  
9H4 C36  C25 C 0 1 N N N -18.449 -18.686 14.890 -18.449 -18.686 14.890 C36  9H4 25  
9H4 C39  C26 C 0 1 N N N -19.745 -17.302 13.327 -19.745 -17.302 13.327 C39  9H4 26  
9H4 C40  C27 C 0 1 N N N -20.661 -17.598 12.109 -20.661 -17.598 12.109 C40  9H4 27  
9H4 C41  C28 C 0 1 N N N -18.528 -16.465 12.850 -18.528 -16.465 12.850 C41  9H4 28  
9H4 C42  C29 C 0 1 N N N -20.553 -16.574 14.432 -20.553 -16.574 14.432 C42  9H4 29  
9H4 C44  C30 C 0 1 Y N N -11.995 -13.855 16.241 -11.995 -13.855 16.241 C44  9H4 30  
9H4 C45  C31 C 0 1 Y N N -10.986 -13.344 17.284 -10.986 -13.344 17.284 C45  9H4 31  
9H4 C46  C32 C 0 1 Y N N -10.208 -12.059 17.000 -10.208 -12.059 17.000 C46  9H4 32  
9H4 C48  C33 C 0 1 N N N -8.937  -12.433 19.034 -8.937  -12.433 19.034 C48  9H4 33  
9H4 C49  C34 C 0 1 Y N N -10.451 -11.283 15.698 -10.451 -11.283 15.698 C49  9H4 34  
9H4 C50  C35 C 0 1 Y N N -11.460 -11.796 14.666 -11.460 -11.796 14.666 C50  9H4 35  
9H4 C51  C36 C 0 1 Y N N -12.239 -13.107 14.955 -12.239 -13.107 14.955 C51  9H4 36  
9H4 C53  C37 C 0 1 N N N -9.191  -21.563 18.765 -9.191  -21.563 18.765 C53  9H4 37  
9H4 N15  N1  N 0 1 N N N -14.815 -19.406 16.175 -14.815 -19.406 16.175 N15  9H4 38  
9H4 N23  N2  N 0 1 N N N -12.528 -21.192 14.451 -12.528 -21.192 14.451 N23  9H4 39  
9H4 N28  N3  N 0 1 N N N -10.284 -22.504 15.829 -10.284 -22.504 15.829 N28  9H4 40  
9H4 N35  N4  N 0 1 N N N -18.180 -20.073 15.276 -18.180 -20.073 15.276 N35  9H4 41  
9H4 N43  N5  N 0 1 Y N N -12.695 -15.100 16.565 -12.695 -15.100 16.565 N43  9H4 42  
9H4 N52  N6  N 0 1 Y N N -13.213 -13.611 13.973 -13.213 -13.611 13.973 N52  9H4 43  
9H4 O11  O1  O 0 1 N N N -14.345 -16.764 15.857 -14.345 -16.764 15.857 O11  9H4 44  
9H4 O17  O2  O 0 1 N N N -15.538 -21.095 14.721 -15.538 -21.095 14.721 O17  9H4 45  
9H4 O25  O3  O 0 1 N N N -13.204 -21.450 16.662 -13.204 -21.450 16.662 O25  9H4 46  
9H4 O27  O4  O 0 1 N N N -10.590 -24.483 14.669 -10.590 -24.483 14.669 O27  9H4 47  
9H4 O30  O5  O 0 1 N N N -7.918  -23.755 15.516 -7.918  -23.755 15.516 O30  9H4 48  
9H4 O31  O6  O 0 1 N N N -9.372  -24.431 17.252 -9.372  -24.431 17.252 O31  9H4 49  
9H4 O37  O7  O 0 1 N N N -17.979 -17.748 15.457 -17.979 -17.748 15.457 O37  9H4 50  
9H4 O38  O8  O 0 1 N N N -19.323 -18.586 13.794 -19.323 -18.586 13.794 O38  9H4 51  
9H4 O47  O9  O 0 1 N N N -9.289  -11.585 17.946 -9.289  -11.585 17.946 O47  9H4 52  
9H4 S29  S1  S 0 1 N N N -8.921  -23.263 16.478 -8.921  -23.263 16.478 S29  9H4 53  
9H4 H132 H1  H 0 0 N N N -12.527 -18.759 17.743 -12.527 -18.758 17.743 H132 9H4 54  
9H4 H131 H2  H 0 0 N N N -12.024 -17.688 16.391 -12.024 -17.688 16.391 H131 9H4 55  
9H4 H202 H3  H 0 0 N N N -15.374 -23.543 15.605 -15.375 -23.543 15.605 H202 9H4 56  
9H4 H201 H4  H 0 0 N N N -16.566 -24.887 15.626 -16.566 -24.887 15.626 H201 9H4 57  
9H4 H211 H5  H 0 0 N N N -14.548 -26.566 15.675 -14.548 -26.566 15.675 H211 9H4 58  
9H4 H012 H6  H 0 0 N N N -16.016 -17.906 17.271 -16.016 -17.906 17.271 H012 9H4 59  
9H4 H011 H7  H 0 0 N N N -14.976 -18.920 18.327 -14.976 -18.920 18.327 H011 9H4 60  
9H4 H021 H8  H 0 0 N N N -17.260 -19.727 17.135 -17.260 -19.727 17.135 H021 9H4 61  
9H4 H031 H9  H 0 0 N N N -15.502 -22.075 17.548 -15.502 -22.075 17.548 H031 9H4 62  
9H4 H032 H10 H 0 0 N N N -16.774 -21.711 18.763 -16.774 -21.711 18.763 H032 9H4 63  
9H4 H041 H11 H 0 0 N N N -15.560 -25.621 17.873 -15.560 -25.622 17.873 H041 9H4 64  
9H4 H042 H12 H 0 0 N N N -14.592 -24.109 17.861 -14.592 -24.109 17.861 H042 9H4 65  
9H4 H051 H13 H 0 0 N N N -12.804 -25.905 14.190 -12.804 -25.905 14.190 H051 9H4 66  
9H4 H061 H14 H 0 0 N N N -14.291 -23.207 14.113 -14.292 -23.207 14.113 H061 9H4 67  
9H4 H071 H15 H 0 0 N N N -11.723 -23.682 12.437 -11.723 -23.682 12.438 H071 9H4 68  
9H4 H072 H16 H 0 0 N N N -12.969 -22.405 12.231 -12.969 -22.405 12.231 H072 9H4 69  
9H4 H081 H17 H 0 0 N N N -15.011 -14.750 12.410 -15.011 -14.750 12.410 H081 9H4 70  
9H4 H083 H18 H 0 0 N N N -14.628 -16.413 12.971 -14.628 -16.413 12.971 H083 9H4 71  
9H4 H082 H19 H 0 0 N N N -15.927 -15.470 13.778 -15.927 -15.470 13.778 H082 9H4 72  
9H4 H121 H20 H 0 0 N N N -13.711 -16.762 17.927 -13.711 -16.762 17.927 H121 9H4 73  
9H4 H141 H21 H 0 0 N N N -13.504 -18.803 14.767 -13.504 -18.803 14.767 H141 9H4 74  
9H4 H182 H22 H 0 0 N N N -18.551 -21.899 17.058 -18.551 -21.899 17.058 H182 9H4 75  
9H4 H181 H23 H 0 0 N N N -17.382 -22.508 15.838 -17.382 -22.508 15.838 H181 9H4 76  
9H4 H192 H24 H 0 0 N N N -17.664 -24.129 17.589 -17.664 -24.129 17.589 H192 9H4 77  
9H4 H191 H25 H 0 0 N N N -16.827 -23.984 19.171 -16.827 -23.984 19.171 H191 9H4 78  
9H4 H332 H26 H 0 0 N N N -6.833  -21.178 16.131 -6.833  -21.178 16.131 H332 9H4 79  
9H4 H331 H27 H 0 0 N N N -7.018  -20.167 17.604 -7.018  -20.167 17.604 H331 9H4 80  
9H4 H341 H28 H 0 0 N N N -6.249  -23.263 17.635 -6.249  -23.263 17.635 H341 9H4 81  
9H4 H342 H29 H 0 0 N N N -6.434  -22.251 19.108 -6.435  -22.251 19.108 H342 9H4 82  
9H4 H403 H30 H 0 0 N N N -21.527 -18.191 12.437 -21.527 -18.191 12.437 H403 9H4 83  
9H4 H402 H31 H 0 0 N N N -21.010 -16.650 11.674 -21.010 -16.650 11.674 H402 9H4 84  
9H4 H401 H32 H 0 0 N N N -20.095 -18.162 11.353 -20.095 -18.162 11.353 H401 9H4 85  
9H4 H411 H33 H 0 0 N N N -17.872 -16.250 13.706 -17.872 -16.250 13.706 H411 9H4 86  
9H4 H412 H34 H 0 0 N N N -17.967 -17.032 12.092 -17.967 -17.032 12.092 H412 9H4 87  
9H4 H413 H35 H 0 0 N N N -18.882 -15.520 12.413 -18.882 -15.520 12.413 H413 9H4 88  
9H4 H423 H36 H 0 0 N N N -19.897 -16.368 15.291 -19.897 -16.368 15.291 H423 9H4 89  
9H4 H422 H37 H 0 0 N N N -20.946 -15.626 14.035 -20.945 -15.626 14.035 H422 9H4 90  
9H4 H421 H38 H 0 0 N N N -21.390 -17.211 14.754 -21.390 -17.211 14.754 H421 9H4 91  
9H4 H451 H39 H 0 0 N N N -10.829 -13.886 18.205 -10.829 -13.886 18.205 H451 9H4 92  
9H4 H481 H40 H 0 0 N N N -8.212  -11.918 19.681 -8.212  -11.918 19.681 H481 9H4 93  
9H4 H483 H41 H 0 0 N N N -9.839  -12.677 19.615 -9.839  -12.677 19.615 H483 9H4 94  
9H4 H482 H42 H 0 0 N N N -8.489  -13.360 18.646 -8.489  -13.360 18.646 H482 9H4 95  
9H4 H491 H43 H 0 0 N N N -9.907  -10.369 15.508 -9.907  -10.370 15.508 H491 9H4 96  
9H4 H501 H44 H 0 0 N N N -11.627 -11.252 13.748 -11.627 -11.252 13.748 H501 9H4 97  
9H4 H532 H45 H 0 0 N N N -8.649  -20.879 19.434 -8.649  -20.879 19.434 H532 9H4 98  
9H4 H531 H46 H 0 0 N N N -10.014 -21.022 18.276 -10.014 -21.021 18.276 H531 9H4 99  
9H4 H533 H47 H 0 0 N N N -9.599  -22.400 19.350 -9.599  -22.400 19.350 H533 9H4 100 
9H4 H231 H48 H 0 0 N N N -12.351 -20.583 13.678 -12.351 -20.583 13.678 H231 9H4 101 
9H4 H1   H49 H 0 1 N N N -10.535 -21.567 16.073 -10.535 -21.567 16.073 H1   9H4 102 
9H4 H351 H50 H 0 0 N N N -18.689 -20.808 14.828 -18.689 -20.808 14.828 H351 9H4 103 
# 
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 
9H4 C40 C39  SING N N 1   
9H4 C41 C39  SING N N 2   
9H4 C07 C06  SING N N 3   
9H4 C07 C22  SING N N 4   
9H4 C08 C09  SING N N 5   
9H4 C39 O38  SING N N 6   
9H4 C39 C42  SING N N 7   
9H4 O38 C36  SING N N 8   
9H4 N52 C09  DOUB Y N 9   
9H4 N52 C51  SING Y N 10  
9H4 C06 C22  SING N N 11  
9H4 C06 C05  SING N N 12  
9H4 C09 C10  SING Y N 13  
9H4 C22 N23  SING N N 14  
9H4 C22 C26  SING N N 15  
9H4 N23 C24  SING N N 16  
9H4 C05 C21  DOUB N Z 17  
9H4 C50 C51  DOUB Y N 18  
9H4 C50 C49  SING Y N 19  
9H4 O27 C26  DOUB N N 20  
9H4 O17 C16  DOUB N N 21  
9H4 C36 N35  SING N N 22  
9H4 C36 O37  DOUB N N 23  
9H4 C51 C44  SING Y N 24  
9H4 C26 N28  SING N N 25  
9H4 N35 C02  SING N N 26  
9H4 C21 C20  SING N N 27  
9H4 O30 S29  DOUB N N 28  
9H4 C10 O11  SING N N 29  
9H4 C10 N43  DOUB Y N 30  
9H4 C16 N15  SING N N 31  
9H4 C16 C02  SING N N 32  
9H4 C49 C46  DOUB Y N 33  
9H4 C24 C14  SING N N 34  
9H4 C24 O25  DOUB N N 35  
9H4 C14 N15  SING N N 36  
9H4 C14 C13  SING N N 37  
9H4 N28 S29  SING N N 38  
9H4 O11 C12  SING N N 39  
9H4 C20 C04  SING N N 40  
9H4 N15 C01  SING N N 41  
9H4 C44 N43  SING Y N 42  
9H4 C44 C45  DOUB Y N 43  
9H4 C02 C18  SING N N 44  
9H4 S29 O31  DOUB N N 45  
9H4 S29 C32  SING N N 46  
9H4 C18 C03  SING N N 47  
9H4 C13 C12  SING N N 48  
9H4 C46 C45  SING Y N 49  
9H4 C46 O47  SING N N 50  
9H4 C12 C01  SING N N 51  
9H4 C33 C32  SING N N 52  
9H4 C33 C34  SING N N 53  
9H4 C04 C19  SING N N 54  
9H4 C32 C34  SING N N 55  
9H4 C32 C53  SING N N 56  
9H4 C03 C19  SING N N 57  
9H4 O47 C48  SING N N 58  
9H4 C13 H132 SING N N 59  
9H4 C13 H131 SING N N 60  
9H4 C20 H202 SING N N 61  
9H4 C20 H201 SING N N 62  
9H4 C21 H211 SING N N 63  
9H4 C01 H012 SING N N 64  
9H4 C01 H011 SING N N 65  
9H4 C02 H021 SING N N 66  
9H4 C03 H031 SING N N 67  
9H4 C03 H032 SING N N 68  
9H4 C04 H041 SING N N 69  
9H4 C04 H042 SING N N 70  
9H4 C05 H051 SING N N 71  
9H4 C06 H061 SING N N 72  
9H4 C07 H071 SING N N 73  
9H4 C07 H072 SING N N 74  
9H4 C08 H081 SING N N 75  
9H4 C08 H083 SING N N 76  
9H4 C08 H082 SING N N 77  
9H4 C12 H121 SING N N 78  
9H4 C14 H141 SING N N 79  
9H4 C18 H182 SING N N 80  
9H4 C18 H181 SING N N 81  
9H4 C19 H192 SING N N 82  
9H4 C19 H191 SING N N 83  
9H4 C33 H332 SING N N 84  
9H4 C33 H331 SING N N 85  
9H4 C34 H341 SING N N 86  
9H4 C34 H342 SING N N 87  
9H4 C40 H403 SING N N 88  
9H4 C40 H402 SING N N 89  
9H4 C40 H401 SING N N 90  
9H4 C41 H411 SING N N 91  
9H4 C41 H412 SING N N 92  
9H4 C41 H413 SING N N 93  
9H4 C42 H423 SING N N 94  
9H4 C42 H422 SING N N 95  
9H4 C42 H421 SING N N 96  
9H4 C45 H451 SING N N 97  
9H4 C48 H481 SING N N 98  
9H4 C48 H483 SING N N 99  
9H4 C48 H482 SING N N 100 
9H4 C49 H491 SING N N 101 
9H4 C50 H501 SING N N 102 
9H4 C53 H532 SING N N 103 
9H4 C53 H531 SING N N 104 
9H4 C53 H533 SING N N 105 
9H4 N23 H231 SING N N 106 
9H4 N28 H1   SING N N 107 
9H4 N35 H351 SING N N 108 
# 
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 
9H4 SMILES           ACDLabs              12.01 "c6(OC2CC3C(=O)NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)ccc5nc6C" 
9H4 InChI            InChI                1.03  
;InChI=1S/C37H50N6O9S/c1-22-31(39-28-18-24(50-6)14-15-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(5)16-17-36)20-23(37)12-10-8-7-9-11-13-27(32(45)43(29)21-25)40-34(47)52-35(2,3)4/h10,12,14-15,18,23,25,27,29H,7-9,11,13,16-17,19-21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t23-,25-,27+,29+,37-/m1/s1
;
9H4 InChIKey         InChI                1.03  OCYIAXNHVLIDIT-IIVIQOIMSA-N 
9H4 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)nc2c1" 
9H4 SMILES           CACTVS               3.385 "COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)nc2c1" 
9H4 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)OC(C)(C)C)C(=O)NS(=O)(=O)C6(CC6)C" 
9H4 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)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 
9H4 "SYSTEMATIC NAME" ACDLabs              12.01 
;tert-butyl [(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
;
9H4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
"~{tert}-butyl ~{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 
9H4 "Create component" 2017-05-11 RCSB 
9H4 "Initial release"  2017-06-21 RCSB 
# 
