data_IXP
# 
_chem_comp.id                                    IXP 
_chem_comp.name                                  
;(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H50 Cl N3 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-19 
_chem_comp.pdbx_modified_date                    2015-04-03 
_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                        924.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IXP 
_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        4OTJ 
_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 
IXP CCG CCG C  0 1 N N N 38.298 1.758  142.470 -8.573  1.237  2.986  CCG IXP 1   
IXP OCF OCF O  0 1 N N N 38.425 3.053  143.063 -9.963  1.035  3.247  OCF IXP 2   
IXP CBD CBD C  0 1 Y N N 39.430 3.735  142.453 -10.736 0.632  2.203  CBD IXP 3   
IXP CBE CBE C  0 1 Y N N 39.217 4.863  141.669 -10.165 0.431  0.955  CBE IXP 4   
IXP CBC CBC C  0 1 Y N N 40.719 3.263  142.637 -12.096 0.417  2.386  CBC IXP 5   
IXP OCJ OCJ O  0 1 N N N 40.923 2.159  143.405 -12.659 0.609  3.610  OCJ IXP 6   
IXP CCK CCK C  0 1 N N N 41.704 2.512  144.550 -13.160 1.916  3.897  CCK IXP 7   
IXP CBB CBB C  0 1 Y N N 41.805 3.895  142.053 -12.881 0.006  1.315  CBB IXP 8   
IXP OCH OCH O  0 1 N N N 43.034 3.362  142.288 -14.213 -0.206 1.489  OCH IXP 9   
IXP CCI CCI C  0 1 N N N 43.871 4.346  142.902 -14.958 -0.627 0.344  CCI IXP 10  
IXP CBA CBA C  0 1 Y N N 41.603 5.023  141.267 -12.304 -0.188 0.069  CBA IXP 11  
IXP CAZ CAZ C  0 1 Y N N 40.307 5.503  141.078 -10.948 0.017  -0.106 CAZ IXP 12  
IXP CAL CAL C  0 1 N N S 40.099 6.631  140.293 -10.325 -0.195 -1.462 CAL IXP 13  
IXP CAK CAK C  0 1 N N S 39.801 7.854  141.209 -9.761  -1.598 -1.553 CAK IXP 14  
IXP CAJ CAJ C  0 1 N N S 38.423 7.655  141.787 -8.616  -1.673 -0.493 CAJ IXP 15  
IXP CAV CAV C  0 1 N N N 38.427 8.797  142.771 -8.505  -3.202 -0.388 CAV IXP 16  
IXP OAW OAW O  0 1 N N N 39.774 8.639  143.351 -9.904  -3.642 -0.477 OAW IXP 17  
IXP CAX CAX C  0 1 N N N 40.474 7.927  142.409 -10.660 -2.714 -1.110 CAX IXP 18  
IXP OAY OAY O  0 1 N N N 41.574 7.404  142.582 -11.853 -2.775 -1.288 OAY IXP 19  
IXP CAM CAM C  0 1 Y N N 39.059 6.365  139.338 -9.181  0.784  -1.660 CAM IXP 20  
IXP CAO CAO C  0 1 Y N N 39.306 5.559  138.238 -9.541  2.090  -1.993 CAO IXP 21  
IXP CAP CAP C  0 1 Y N N 38.353 5.292  137.344 -8.528  3.012  -2.197 CAP IXP 22  
IXP OAS OAS O  0 1 N N N 38.440 4.532  136.221 -8.589  4.323  -2.523 OAS IXP 23  
IXP CAT CAT C  0 1 N N N 37.237 4.852  135.488 -7.283  4.858  -2.219 CAT IXP 24  
IXP OAU OAU O  0 1 N N N 36.320 5.391  136.466 -6.405  3.718  -2.325 OAU IXP 25  
IXP CAQ CAQ C  0 1 Y N N 37.124 5.789  137.486 -7.181  2.639  -2.073 CAQ IXP 26  
IXP CAR CAR C  0 1 Y N N 36.817 6.567  138.525 -6.831  1.342  -1.738 CAR IXP 27  
IXP CAN CAN C  0 1 Y N N 37.757 6.880  139.495 -7.858  0.420  -1.527 CAN IXP 28  
IXP CAI CAI C  0 1 N N S 37.405 7.728  140.600 -7.425  -0.980 -1.130 CAI IXP 29  
IXP OAF OAF O  0 1 N N N 36.098 7.388  141.067 -6.333  -0.905 -0.176 OAF IXP 30  
IXP CAE CAE C  0 1 N N N 35.573 8.440  141.751 -5.088  -0.886 -0.675 CAE IXP 31  
IXP OAH OAH O  0 1 N N N 35.621 8.558  142.975 -4.916  -0.931 -1.870 OAH IXP 32  
IXP CAD CAD C  0 1 N N N 34.898 9.504  140.883 -3.904  -0.809 0.254  CAD IXP 33  
IXP CAC CAC C  0 1 N N N 34.279 10.579 141.780 -2.612  -0.802 -0.565 CAC IXP 34  
IXP CAB CAB C  0 1 N N N 33.862 11.778 140.926 -1.428  -0.725 0.364  CAB IXP 35  
IXP OAG OAG O  0 1 N N N 33.436 11.624 139.782 -1.601  -0.680 1.564  OAG IXP 36  
IXP NAA NAA N  0 1 N N N 33.997 12.956 141.512 -0.177  -0.706 -0.138 NAA IXP 37  
IXP CCE CCE C  0 1 N N N 33.624 14.149 140.774 0.973   -0.631 0.766  CCE IXP 38  
IXP CBF CBF C  0 1 N N N 32.631 14.970 141.599 2.265   -0.624 -0.054 CBF IXP 39  
IXP CCD CCD C  0 1 N N N 31.805 15.859 140.666 3.467   -0.546 0.890  CCD IXP 40  
IXP CCC CCC C  0 1 N N N 32.701 16.950 140.076 4.759   -0.539 0.070  CCC IXP 41  
IXP NCB NCB N  0 1 N N N 32.239 18.252 140.525 5.910   -0.464 0.974  NCB IXP 42  
IXP CBY CBY C  0 1 N N N 32.940 19.341 140.238 7.161   -0.445 0.472  CBY IXP 43  
IXP OCA OCA O  0 1 N N N 33.990 19.347 139.599 7.333   -0.490 -0.728 OCA IXP 44  
IXP CBX CBX C  0 1 N N N 32.324 20.633 140.781 8.345   -0.368 1.401  CBX IXP 45  
IXP CBO CBO C  0 1 Y N N 31.983 21.619 139.656 9.617   -0.361 0.594  CBO IXP 46  
IXP CBN CBN C  0 1 Y N N 32.870 22.311 138.972 10.255  0.720  0.123  CBN IXP 47  
IXP CCL CCL C  0 1 N N N 34.388 22.239 139.147 9.805   2.144  0.321  CCL IXP 48  
IXP CBK CBK C  0 1 Y N N 30.772 21.933 139.251 10.394  -1.536 0.182  CBK IXP 49  
IXP CBL CBL C  0 1 Y N N 29.588 21.489 139.659 10.242  -2.910 0.373  CBL IXP 50  
IXP CBG CBG C  0 1 Y N N 28.436 21.986 139.040 11.175  -3.779 -0.159 CBG IXP 51  
IXP OCM OCM O  0 1 N N N 27.158 21.613 139.373 11.033  -5.119 0.023  OCM IXP 52  
IXP CCN CCN C  0 1 N N N 26.989 20.460 140.208 12.033  -5.962 -0.553 CCN IXP 53  
IXP CBH CBH C  0 1 Y N N 28.584 22.924 138.027 12.260  -3.289 -0.880 CBH IXP 54  
IXP CBI CBI C  0 1 Y N N 29.854 23.340 137.654 12.418  -1.934 -1.074 CBI IXP 55  
IXP CBJ CBJ C  0 1 Y N N 30.919 22.839 138.270 11.490  -1.044 -0.546 CBJ IXP 56  
IXP NBM NBM N  0 1 Y N N 32.229 23.068 138.097 11.380  0.336  -0.566 NBM IXP 57  
IXP CBP CBP C  0 1 N N N 32.838 23.900 137.242 12.246  1.175  -1.167 CBP IXP 58  
IXP OBW OBW O  0 1 N N N 33.854 24.515 137.560 12.028  1.566  -2.297 OBW IXP 59  
IXP CBQ CBQ C  0 1 Y N N 32.327 24.082 135.964 13.459  1.621  -0.453 CBQ IXP 60  
IXP CBR CBR C  0 1 Y N N 32.545 25.297 135.327 14.304  2.571  -1.031 CBR IXP 61  
IXP CBS CBS C  0 1 Y N N 32.053 25.512 134.048 15.435  2.983  -0.359 CBS IXP 62  
IXP CBT CBT C  0 1 Y N N 31.344 24.506 133.407 15.733  2.457  0.888  CBT IXP 63  
IXP CBU CBU C  0 1 Y N N 31.127 23.287 134.041 14.899  1.515  1.467  CBU IXP 64  
IXP CBV CBV C  0 1 Y N N 31.620 23.072 135.323 13.762  1.099  0.807  CBV IXP 65  
IXP CL  CL  CL 0 0 N N N 30.741 24.779 131.828 17.163  2.977  1.725  CL  IXP 66  
IXP H1  H1  H  0 1 N N N 37.485 1.206  142.964 -8.074  1.556  3.902  H1  IXP 67  
IXP H2  H2  H  0 1 N N N 38.070 1.866  141.399 -8.130  0.305  2.637  H2  IXP 68  
IXP H3  H3  H  0 1 N N N 39.242 1.206  142.590 -8.455  2.005  2.222  H3  IXP 69  
IXP H4  H4  H  0 1 N N N 38.216 5.241  141.519 -9.108  0.599  0.812  H4  IXP 70  
IXP H5  H5  H  0 1 N N N 41.869 1.619  145.171 -13.580 1.932  4.902  H5  IXP 71  
IXP H6  H6  H  0 1 N N N 42.674 2.915  144.222 -12.346 2.639  3.832  H6  IXP 72  
IXP H7  H7  H  0 1 N N N 41.170 3.274  145.137 -13.934 2.175  3.174  H7  IXP 73  
IXP H8  H8  H  0 1 N N N 44.865 3.915  143.092 -14.557 -1.572 -0.023 H8  IXP 74  
IXP H9  H9  H  0 1 N N N 43.969 5.213  142.232 -16.004 -0.760 0.620  H9  IXP 75  
IXP H10 H10 H  0 1 N N N 43.422 4.667  143.854 -14.881 0.128  -0.438 H10 IXP 76  
IXP H11 H11 H  0 1 N N N 42.442 5.524  140.807 -12.913 -0.507 -0.764 H11 IXP 77  
IXP H12 H12 H  0 1 N N N 41.024 6.861  139.743 -11.075 -0.048 -2.239 H12 IXP 78  
IXP H13 H13 H  0 1 N N N 39.853 8.787  140.628 -9.369  -1.784 -2.553 H13 IXP 79  
IXP H14 H14 H  0 1 N N N 38.343 6.686  142.302 -8.899  -1.218 0.456  H14 IXP 80  
IXP H15 H15 H  0 1 N N N 38.312 9.768  142.268 -7.921  -3.604 -1.216 H15 IXP 81  
IXP H16 H16 H  0 1 N N N 37.640 8.682  143.531 -8.070  -3.492 0.568  H16 IXP 82  
IXP H17 H17 H  0 1 N N N 40.291 5.138  138.102 -10.578 2.374  -2.089 H17 IXP 83  
IXP H18 H18 H  0 1 N N N 37.449 5.598  134.708 -7.006  5.623  -2.944 H18 IXP 84  
IXP H19 H19 H  0 1 N N N 36.817 3.947  135.025 -7.262  5.263  -1.207 H19 IXP 85  
IXP H20 H20 H  0 1 N N N 35.815 6.961  138.613 -5.795  1.052  -1.643 H20 IXP 86  
IXP H21 H21 H  0 1 N N N 37.393 8.771  140.251 -7.106  -1.533 -2.013 H21 IXP 87  
IXP H22 H22 H  0 1 N N N 35.646 9.965  140.221 -3.965  0.105  0.845  H22 IXP 88  
IXP H23 H23 H  0 1 N N N 34.110 9.035  140.276 -3.908  -1.673 0.919  H23 IXP 89  
IXP H24 H24 H  0 1 N N N 33.396 10.167 142.290 -2.551  -1.716 -1.156 H24 IXP 90  
IXP H25 H25 H  0 1 N N N 35.017 10.901 142.529 -2.608  0.061  -1.231 H25 IXP 91  
IXP H26 H26 H  0 1 N N N 34.349 13.023 142.445 -0.039  -0.742 -1.097 H26 IXP 92  
IXP H27 H27 H  0 1 N N N 34.522 14.752 140.575 0.913   0.283  1.356  H27 IXP 93  
IXP H28 H28 H  0 1 N N N 33.158 13.860 139.821 0.970   -1.495 1.431  H28 IXP 94  
IXP H29 H29 H  0 1 N N N 33.181 15.600 142.314 2.326   -1.538 -0.645 H29 IXP 95  
IXP H30 H30 H  0 1 N N N 31.961 14.292 142.148 2.269   0.239  -0.719 H30 IXP 96  
IXP H31 H31 H  0 1 N N N 30.986 16.324 141.233 3.407   0.368  1.480  H31 IXP 97  
IXP H32 H32 H  0 1 N N N 31.387 15.248 139.852 3.464   -1.409 1.555  H32 IXP 98  
IXP H33 H33 H  0 1 N N N 32.659 16.905 138.978 4.820   -1.453 -0.520 H33 IXP 99  
IXP H34 H34 H  0 1 N N N 33.737 16.794 140.410 4.763   0.324  -0.595 H34 IXP 100 
IXP H35 H35 H  0 1 N N N 31.392 18.327 141.051 5.772   -0.428 1.933  H35 IXP 101 
IXP H36 H36 H  0 1 N N N 33.041 21.109 141.466 8.284   0.546  1.992  H36 IXP 102 
IXP H37 H37 H  0 1 N N N 31.403 20.385 141.329 8.341   -1.231 2.067  H37 IXP 103 
IXP H38 H38 H  0 1 N N N 34.708 22.984 139.890 10.247  2.541  1.235  H38 IXP 104 
IXP H39 H39 H  0 1 N N N 34.670 21.233 139.491 10.125  2.748  -0.529 H39 IXP 105 
IXP H40 H40 H  0 1 N N N 34.878 22.448 138.185 8.719   2.175  0.399  H40 IXP 106 
IXP H41 H41 H  0 1 N N N 29.516 20.759 140.452 9.401   -3.292 0.932  H41 IXP 107 
IXP H42 H42 H  0 1 N N N 25.917 20.289 140.386 12.056  -5.814 -1.632 H42 IXP 108 
IXP H43 H43 H  0 1 N N N 27.423 19.580 139.710 13.007  -5.711 -0.131 H43 IXP 109 
IXP H44 H44 H  0 1 N N N 27.498 20.626 141.169 11.801  -7.004 -0.334 H44 IXP 110 
IXP H45 H45 H  0 1 N N N 27.714 23.328 137.531 12.984  -3.976 -1.292 H45 IXP 111 
IXP H46 H46 H  0 1 N N N 29.976 24.068 136.866 13.263  -1.563 -1.635 H46 IXP 112 
IXP H47 H47 H  0 1 N N N 33.099 26.076 135.829 14.072  2.981  -2.003 H47 IXP 113 
IXP H48 H48 H  0 1 N N N 32.221 26.457 133.554 16.089  3.717  -0.805 H48 IXP 114 
IXP H49 H49 H  0 1 N N N 30.575 22.507 133.537 15.137  1.109  2.438  H49 IXP 115 
IXP H50 H50 H  0 1 N N N 31.455 22.126 135.817 13.113  0.364  1.259  H50 IXP 116 
# 
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 
IXP CL  CBT SING N N 1   
IXP CBT CBU DOUB Y N 2   
IXP CBT CBS SING Y N 3   
IXP CBU CBV SING Y N 4   
IXP CBS CBR DOUB Y N 5   
IXP CBV CBQ DOUB Y N 6   
IXP CBR CBQ SING Y N 7   
IXP CAT OAS SING N N 8   
IXP CAT OAU SING N N 9   
IXP CBQ CBP SING N N 10  
IXP OAS CAP SING N N 11  
IXP OAU CAQ SING N N 12  
IXP CBP OBW DOUB N N 13  
IXP CBP NBM SING N N 14  
IXP CAP CAQ DOUB Y N 15  
IXP CAP CAO SING Y N 16  
IXP CAQ CAR SING Y N 17  
IXP CBI CBH DOUB Y N 18  
IXP CBI CBJ SING Y N 19  
IXP CBH CBG SING Y N 20  
IXP NBM CBJ SING Y N 21  
IXP NBM CBN SING Y N 22  
IXP CAO CAM DOUB Y N 23  
IXP CBJ CBK DOUB Y N 24  
IXP CAR CAN DOUB Y N 25  
IXP CBN CCL SING N N 26  
IXP CBN CBO DOUB Y N 27  
IXP CBG OCM SING N N 28  
IXP CBG CBL DOUB Y N 29  
IXP CBK CBO SING Y N 30  
IXP CBK CBL SING Y N 31  
IXP CAM CAN SING Y N 32  
IXP CAM CAL SING N N 33  
IXP OCM CCN SING N N 34  
IXP CAN CAI SING N N 35  
IXP OCA CBY DOUB N N 36  
IXP CBO CBX SING N N 37  
IXP OAG CAB DOUB N N 38  
IXP CCC NCB SING N N 39  
IXP CCC CCD SING N N 40  
IXP CBY NCB SING N N 41  
IXP CBY CBX SING N N 42  
IXP CAL CAZ SING N N 43  
IXP CAL CAK SING N N 44  
IXP CAI OAF SING N N 45  
IXP CAI CAJ SING N N 46  
IXP CCD CBF SING N N 47  
IXP CCE NAA SING N N 48  
IXP CCE CBF SING N N 49  
IXP CAD CAE SING N N 50  
IXP CAD CAC SING N N 51  
IXP CAB NAA SING N N 52  
IXP CAB CAC SING N N 53  
IXP OAF CAE SING N N 54  
IXP CAZ CBA DOUB Y N 55  
IXP CAZ CBE SING Y N 56  
IXP CAK CAJ SING N N 57  
IXP CAK CAX SING N N 58  
IXP CBA CBB SING Y N 59  
IXP CBE CBD DOUB Y N 60  
IXP CAE OAH DOUB N N 61  
IXP CAJ CAV SING N N 62  
IXP CBB OCH SING N N 63  
IXP CBB CBC DOUB Y N 64  
IXP OCH CCI SING N N 65  
IXP CAX OAY DOUB N N 66  
IXP CAX OAW SING N N 67  
IXP CBD CBC SING Y N 68  
IXP CBD OCF SING N N 69  
IXP CCG OCF SING N N 70  
IXP CBC OCJ SING N N 71  
IXP CAV OAW SING N N 72  
IXP OCJ CCK SING N N 73  
IXP CCG H1  SING N N 74  
IXP CCG H2  SING N N 75  
IXP CCG H3  SING N N 76  
IXP CBE H4  SING N N 77  
IXP CCK H5  SING N N 78  
IXP CCK H6  SING N N 79  
IXP CCK H7  SING N N 80  
IXP CCI H8  SING N N 81  
IXP CCI H9  SING N N 82  
IXP CCI H10 SING N N 83  
IXP CBA H11 SING N N 84  
IXP CAL H12 SING N N 85  
IXP CAK H13 SING N N 86  
IXP CAJ H14 SING N N 87  
IXP CAV H15 SING N N 88  
IXP CAV H16 SING N N 89  
IXP CAO H17 SING N N 90  
IXP CAT H18 SING N N 91  
IXP CAT H19 SING N N 92  
IXP CAR H20 SING N N 93  
IXP CAI H21 SING N N 94  
IXP CAD H22 SING N N 95  
IXP CAD H23 SING N N 96  
IXP CAC H24 SING N N 97  
IXP CAC H25 SING N N 98  
IXP NAA H26 SING N N 99  
IXP CCE H27 SING N N 100 
IXP CCE H28 SING N N 101 
IXP CBF H29 SING N N 102 
IXP CBF H30 SING N N 103 
IXP CCD H31 SING N N 104 
IXP CCD H32 SING N N 105 
IXP CCC H33 SING N N 106 
IXP CCC H34 SING N N 107 
IXP NCB H35 SING N N 108 
IXP CBX H36 SING N N 109 
IXP CBX H37 SING N N 110 
IXP CCL H38 SING N N 111 
IXP CCL H39 SING N N 112 
IXP CCL H40 SING N N 113 
IXP CBL H41 SING N N 114 
IXP CCN H42 SING N N 115 
IXP CCN H43 SING N N 116 
IXP CCN H44 SING N N 117 
IXP CBH H45 SING N N 118 
IXP CBI H46 SING N N 119 
IXP CBR H47 SING N N 120 
IXP CBS H48 SING N N 121 
IXP CBU H49 SING N N 122 
IXP CBV H50 SING N N 123 
# 
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 
IXP SMILES           ACDLabs              12.01 "Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5)C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78" 
IXP InChI            InChI                1.03  
;InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
;
IXP InChIKey         InChI                1.03  VWODTBOQFNUCFF-XNSMRCHSSA-N 
IXP SMILES_CANONICAL CACTVS               3.385 "COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(Cl)cc8" 
IXP SMILES           CACTVS               3.385 "COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[CH]3[CH]4COC(=O)[CH]4[CH](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(Cl)cc8" 
IXP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNC(=O)CCC(=O)O[C@@H]4c5cc6c(cc5[C@@H]([C@H]7[C@H]4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6" 
IXP SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)NCCCCNC(=O)CCC(=O)OC4c5cc6c(cc5C(C7C4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6" 
# 
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 
IXP "SYSTEMATIC NAME" ACDLabs              12.01 
;(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
;
IXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
"[(5S,5aS,8aS,9S)-8-oxidanylidene-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[4-[2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoylamino]butylamino]-4-oxidanylidene-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IXP "Create component" 2014-02-19 RCSB 
IXP "Modify name"      2014-02-28 RCSB 
IXP "Initial release"  2015-04-08 RCSB 
# 
