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 #