data_DRR # _chem_comp.id DRR _chem_comp.name "(9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H51 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 677.830 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRR _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 3BXR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DRR CBR CBR C 0 1 N N N 10.294 -3.093 15.292 -1.772 3.694 -3.543 CBR DRR 1 DRR CBQ CBQ C 0 1 N N N 8.904 -3.721 15.179 -1.587 3.090 -2.150 CBQ DRR 2 DRR CBO CBO C 0 1 N N S 8.605 -4.675 16.339 -2.955 2.895 -1.492 CBO DRR 3 DRR CBP CBP C 0 1 N N N 9.562 -5.870 16.304 -3.607 4.259 -1.258 CBP DRR 4 DRR CBN CBN C 0 1 N N S 7.150 -5.148 16.270 -2.779 2.177 -0.153 CBN DRR 5 DRR NBM NBM N 0 1 N N N 6.190 -4.037 16.363 -2.008 0.932 -0.358 NBM DRR 6 DRR CBK CBK C 0 1 N N N 5.643 -3.470 15.291 -2.569 0.012 -1.194 CBK DRR 7 DRR OBL OBL O 0 1 N N N 5.958 -3.746 14.134 -3.659 0.214 -1.686 OBL DRR 8 DRR CBS CBS C 0 1 N N N 6.819 -6.112 17.411 -4.133 1.840 0.418 CBS DRR 9 DRR OBT OBT O 0 1 N N N 6.887 -5.744 18.584 -5.109 1.781 -0.299 OBT DRR 10 DRR NBU NBU N 0 1 N N N 6.429 -7.324 17.025 -4.238 1.601 1.758 NBU DRR 11 DRR CBV CBV C 0 1 N N N 6.060 -8.367 17.994 -5.604 1.383 2.281 CBV DRR 12 DRR CBW CBW C 0 1 N N N 5.402 -9.550 17.277 -6.428 0.638 1.232 CBW DRR 13 DRR CBJ CBJ C 0 1 N N N 4.223 -9.119 16.401 -7.464 -0.245 1.935 CBJ DRR 14 DRR OBI OBI O 0 1 N N N 3.268 -8.353 17.155 -7.336 -1.585 1.442 OBI DRR 15 DRR CBH CBH C 0 1 Y N N 3.196 -7.056 16.745 -6.257 -1.816 0.646 CBH DRR 16 DRR CBG CBG C 0 1 Y N N 3.198 -6.721 15.393 -5.047 -2.189 1.213 CBG DRR 17 DRR CBF CBF C 0 1 Y N N 3.144 -5.386 15.001 -3.940 -2.386 0.411 CBF DRR 18 DRR CBE CBE C 0 1 Y N N 3.121 -6.045 17.699 -6.364 -1.685 -0.731 CBE DRR 19 DRR CBD CBD C 0 1 Y N N 3.067 -4.708 17.308 -5.253 -1.884 -1.528 CBD DRR 20 DRR CBC CBC C 0 1 Y N N 3.090 -4.377 15.957 -4.038 -2.216 -0.958 CBC DRR 21 DRR CBB CBB C 0 1 N N N 3.193 -2.917 15.498 -2.817 -2.372 -1.826 CBB DRR 22 DRR CBA CBA C 0 1 N N S 4.621 -2.365 15.574 -1.818 -1.259 -1.500 CBA DRR 23 DRR NAZ NAZ N 0 1 N N N 4.831 -1.347 14.536 -1.018 -1.646 -0.335 NAZ DRR 24 DRR CAX CAX C 0 1 N N N 5.909 -0.567 14.565 0.209 -1.117 -0.154 CAX DRR 25 DRR OAY OAY O 0 1 N N N 6.730 -0.586 15.481 0.650 -0.321 -0.956 OAY DRR 26 DRR CAN CAN C 0 1 N N S 6.066 0.379 13.372 1.032 -1.515 1.043 CAN DRR 27 DRR CAO CAO C 0 1 N N N 7.279 1.298 13.534 0.929 -0.432 2.120 CAO DRR 28 DRR CAP CAP C 0 1 Y N N 7.517 2.093 12.248 2.141 0.462 2.041 CAP DRR 29 DRR CAR CAR C 0 1 Y N N 7.355 3.474 12.258 2.204 1.455 1.081 CAR DRR 30 DRR CAT CAT C 0 1 Y N N 7.485 4.195 11.075 3.316 2.271 1.002 CAT DRR 31 DRR CAQ CAQ C 0 1 Y N N 7.825 1.433 11.061 3.187 0.286 2.928 CAQ DRR 32 DRR CAS CAS C 0 1 Y N N 7.954 2.157 9.878 4.301 1.100 2.854 CAS DRR 33 DRR CAU CAU C 0 1 Y N N 7.776 3.539 9.883 4.369 2.094 1.888 CAU DRR 34 DRR OAV OAV O 0 1 N N N 7.833 4.273 8.737 5.467 2.891 1.808 OAV DRR 35 DRR CAW CAW C 0 1 N N N 7.079 3.704 7.652 6.601 2.364 1.115 CAW DRR 36 DRR CAC CAC C 0 1 N N N 5.630 3.444 8.074 6.271 2.233 -0.374 CAC DRR 37 DRR CAB CAB C 0 1 N N N 5.013 4.709 8.671 7.245 1.250 -1.027 CAB DRR 38 DRR CAA CAA C 0 1 N N N 3.571 4.474 9.123 6.524 0.481 -2.136 CAA DRR 39 DRR CAD CAD C 0 1 N N N 3.419 3.854 10.514 5.933 -0.784 -1.569 CAD DRR 40 DRR OAE OAE O 0 1 N N N 3.521 4.547 11.525 6.639 -1.611 -1.031 OAE DRR 41 DRR N N N 0 1 N N N 3.180 2.543 10.535 4.581 -0.978 -1.673 N DRR 42 DRR CA CA C 0 1 N N S 2.923 1.815 11.786 4.098 -2.256 -1.094 CA DRR 43 DRR CB CB C 0 1 N N N 1.557 1.136 11.635 4.978 -2.646 0.096 CB DRR 44 DRR CG1 CG1 C 0 1 N N N 0.488 2.164 11.256 5.080 -1.465 1.063 CG1 DRR 45 DRR CG2 CG2 C 0 1 N N N 1.133 0.380 12.896 4.359 -3.845 0.817 CG2 DRR 46 DRR C C C 0 1 N N N 4.018 0.795 12.111 2.676 -2.067 -0.631 C DRR 47 DRR O O O 0 1 N N N 4.077 -0.287 11.529 1.750 -2.279 -1.384 O DRR 48 DRR NAM NAM N 0 1 N N N 4.841 1.144 13.099 2.449 -1.655 0.647 NAM DRR 49 DRR HBR HBR H 0 1 N N N 10.712 -2.942 14.286 -2.376 3.023 -4.153 HBR DRR 50 DRR HBRA HBRA H 0 0 N N N 10.217 -2.124 15.806 -2.274 4.658 -3.457 HBRA DRR 51 DRR HBRB HBRB H 0 0 N N N 10.953 -3.762 15.866 -0.797 3.833 -4.011 HBRB DRR 52 DRR HBQ HBQ H 0 1 N N N 8.154 -2.916 15.185 -1.084 2.126 -2.235 HBQ DRR 53 DRR HBQA HBQA H 0 0 N N N 8.868 -4.301 14.245 -0.983 3.761 -1.539 HBQA DRR 54 DRR HBO HBO H 0 1 N N N 8.754 -4.139 17.288 -3.589 2.296 -2.145 HBO DRR 55 DRR HBP HBP H 0 1 N N N 9.791 -6.126 15.259 -2.975 4.856 -0.601 HBP DRR 56 DRR HBPA HBPA H 0 0 N N N 10.492 -5.610 16.830 -3.727 4.773 -2.212 HBPA DRR 57 DRR HBPB HBPB H 0 0 N N N 9.090 -6.732 16.797 -4.584 4.120 -0.795 HBPB DRR 58 DRR HBN HBN H 0 1 N N N 7.057 -5.644 15.293 -2.244 2.826 0.540 HBN DRR 59 DRR HNBM HNBM H 0 0 N N N 5.939 -3.694 17.268 -1.155 0.779 0.076 HNBM DRR 60 DRR HNBU HNBU H 0 0 N N N 6.386 -7.532 16.048 -3.459 1.576 2.335 HNBU DRR 61 DRR HBV HBV H 0 1 N N N 6.965 -8.716 18.512 -5.554 0.790 3.194 HBV DRR 62 DRR HBVA HBVA H 0 0 N N N 5.348 -7.946 18.719 -6.070 2.345 2.495 HBVA DRR 63 DRR HBW HBW H 0 1 N N N 6.155 -10.032 16.636 -6.938 1.358 0.592 HBW DRR 64 DRR HBWA HBWA H 0 0 N N N 5.018 -10.238 18.045 -5.769 0.015 0.627 HBWA DRR 65 DRR HBJ HBJ H 0 1 N N N 4.601 -8.501 15.573 -7.286 -0.232 3.010 HBJ DRR 66 DRR HBJA HBJA H 0 0 N N N 3.723 -10.021 16.019 -8.466 0.128 1.724 HBJA DRR 67 DRR HBG HBG H 0 1 N N N 3.242 -7.500 14.646 -4.971 -2.326 2.282 HBG DRR 68 DRR HBF HBF H 0 1 N N N 3.144 -5.133 13.951 -2.997 -2.672 0.853 HBF DRR 69 DRR HBE HBE H 0 1 N N N 3.105 -6.298 18.749 -7.313 -1.430 -1.178 HBE DRR 70 DRR HBD HBD H 0 1 N N N 3.007 -3.929 18.054 -5.334 -1.779 -2.600 HBD DRR 71 DRR HBB HBB H 0 1 N N N 2.855 -2.859 14.453 -2.356 -3.342 -1.635 HBB DRR 72 DRR HBBA HBBA H 0 0 N N N 2.568 -2.313 16.172 -3.106 -2.306 -2.875 HBBA DRR 73 DRR HBA HBA H 0 1 N N N 4.751 -1.948 16.584 -1.162 -1.096 -2.355 HBA DRR 74 DRR HNAZ HNAZ H 0 0 N N N 4.160 -1.239 13.803 -1.371 -2.282 0.306 HNAZ DRR 75 DRR HAN HAN H 0 1 N N N 6.247 -0.254 12.491 0.665 -2.461 1.441 HAN DRR 76 DRR HAO HAO H 0 1 N N N 7.095 1.997 14.363 0.029 0.161 1.957 HAO DRR 77 DRR HAOA HAOA H 0 0 N N N 8.167 0.685 13.747 0.885 -0.899 3.104 HAOA DRR 78 DRR HAR HAR H 0 1 N N N 7.129 3.986 13.182 1.384 1.592 0.393 HAR DRR 79 DRR HAT HAT H 0 1 N N N 7.360 5.268 11.082 3.365 3.046 0.252 HAT DRR 80 DRR HAQ HAQ H 0 1 N N N 7.964 0.362 11.058 3.134 -0.488 3.679 HAQ DRR 81 DRR HAS HAS H 0 1 N N N 8.192 1.647 8.956 5.118 0.963 3.547 HAS DRR 82 DRR HAW HAW H 0 1 N N N 7.085 4.405 6.804 7.449 3.036 1.241 HAW DRR 83 DRR HAWA HAWA H 0 0 N N N 7.540 2.748 7.365 6.851 1.383 1.519 HAWA DRR 84 DRR HAC HAC H 0 1 N N N 5.047 3.139 7.193 5.252 1.865 -0.489 HAC DRR 85 DRR HACA HACA H 0 0 N N N 5.616 2.648 8.833 6.363 3.207 -0.853 HACA DRR 86 DRR HAB HAB H 0 1 N N N 5.611 5.017 9.542 8.085 1.799 -1.453 HAB DRR 87 DRR HABA HABA H 0 0 N N N 5.008 5.489 7.896 7.611 0.549 -0.278 HABA DRR 88 DRR HAA HAA H 0 1 N N N 3.063 5.449 9.136 5.727 1.100 -2.549 HAA DRR 89 DRR HAAA HAAA H 0 0 N N N 3.138 3.753 8.414 7.234 0.229 -2.924 HAAA DRR 90 DRR HN HN H 0 1 N N N 3.175 2.038 9.672 3.988 -0.334 -2.091 HN DRR 91 DRR HA HA H 0 1 N N N 2.924 2.519 12.631 4.138 -3.039 -1.851 HA DRR 92 DRR HB HB H 0 1 N N N 1.658 0.395 10.829 5.973 -2.911 -0.260 HB DRR 93 DRR HG1 HG1 H 0 1 N N N -0.115 2.411 12.142 4.348 -1.586 1.862 HG1 DRR 94 DRR HG1A HG1A H 0 0 N N N 0.974 3.076 10.878 6.082 -1.431 1.491 HG1A DRR 95 DRR HG1B HG1B H 0 0 N N N -0.163 1.744 10.475 4.882 -0.537 0.527 HG1B DRR 96 DRR HG2 HG2 H 0 1 N N N 1.031 -0.691 12.665 4.161 -4.639 0.098 HG2 DRR 97 DRR HG2A HG2A H 0 0 N N N 1.894 0.516 13.678 5.049 -4.207 1.579 HG2A DRR 98 DRR HG2B HG2B H 0 0 N N N 0.168 0.772 13.251 3.424 -3.541 1.289 HG2B DRR 99 DRR HNAM HNAM H 0 0 N N N 4.622 1.939 13.664 3.175 -1.464 1.262 HNAM DRR 100 # 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 DRR CBR CBQ SING N N 1 DRR CBQ CBO SING N N 2 DRR CBO CBP SING N N 3 DRR CBO CBN SING N N 4 DRR CBN NBM SING N N 5 DRR CBN CBS SING N N 6 DRR NBM CBK SING N N 7 DRR CBK OBL DOUB N N 8 DRR CBK CBA SING N N 9 DRR CBS OBT DOUB N N 10 DRR CBS NBU SING N N 11 DRR NBU CBV SING N N 12 DRR CBV CBW SING N N 13 DRR CBW CBJ SING N N 14 DRR CBJ OBI SING N N 15 DRR OBI CBH SING N N 16 DRR CBH CBG DOUB Y N 17 DRR CBH CBE SING Y N 18 DRR CBG CBF SING Y N 19 DRR CBF CBC DOUB Y N 20 DRR CBE CBD DOUB Y N 21 DRR CBD CBC SING Y N 22 DRR CBC CBB SING N N 23 DRR CBB CBA SING N N 24 DRR CBA NAZ SING N N 25 DRR NAZ CAX SING N N 26 DRR CAX OAY DOUB N N 27 DRR CAX CAN SING N N 28 DRR CAN CAO SING N N 29 DRR CAN NAM SING N N 30 DRR CAO CAP SING N N 31 DRR CAP CAR DOUB Y N 32 DRR CAP CAQ SING Y N 33 DRR CAR CAT SING Y N 34 DRR CAT CAU DOUB Y N 35 DRR CAQ CAS DOUB Y N 36 DRR CAS CAU SING Y N 37 DRR CAU OAV SING N N 38 DRR OAV CAW SING N N 39 DRR CAW CAC SING N N 40 DRR CAC CAB SING N N 41 DRR CAB CAA SING N N 42 DRR CAA CAD SING N N 43 DRR CAD OAE DOUB N N 44 DRR CAD N SING N N 45 DRR N CA SING N N 46 DRR CA CB SING N N 47 DRR CA C SING N N 48 DRR CB CG1 SING N N 49 DRR CB CG2 SING N N 50 DRR C O DOUB N N 51 DRR C NAM SING N N 52 DRR CBR HBR SING N N 53 DRR CBR HBRA SING N N 54 DRR CBR HBRB SING N N 55 DRR CBQ HBQ SING N N 56 DRR CBQ HBQA SING N N 57 DRR CBO HBO SING N N 58 DRR CBP HBP SING N N 59 DRR CBP HBPA SING N N 60 DRR CBP HBPB SING N N 61 DRR CBN HBN SING N N 62 DRR NBM HNBM SING N N 63 DRR NBU HNBU SING N N 64 DRR CBV HBV SING N N 65 DRR CBV HBVA SING N N 66 DRR CBW HBW SING N N 67 DRR CBW HBWA SING N N 68 DRR CBJ HBJ SING N N 69 DRR CBJ HBJA SING N N 70 DRR CBG HBG SING N N 71 DRR CBF HBF SING N N 72 DRR CBE HBE SING N N 73 DRR CBD HBD SING N N 74 DRR CBB HBB SING N N 75 DRR CBB HBBA SING N N 76 DRR CBA HBA SING N N 77 DRR NAZ HNAZ SING N N 78 DRR CAN HAN SING N N 79 DRR CAO HAO SING N N 80 DRR CAO HAOA SING N N 81 DRR CAR HAR SING N N 82 DRR CAT HAT SING N N 83 DRR CAQ HAQ SING N N 84 DRR CAS HAS SING N N 85 DRR CAW HAW SING N N 86 DRR CAW HAWA SING N N 87 DRR CAC HAC SING N N 88 DRR CAC HACA SING N N 89 DRR CAB HAB SING N N 90 DRR CAB HABA SING N N 91 DRR CAA HAA SING N N 92 DRR CAA HAAA SING N N 93 DRR N HN SING N N 94 DRR CA HA SING N N 95 DRR CB HB SING N N 96 DRR CG1 HG1 SING N N 97 DRR CG1 HG1A SING N N 98 DRR CG1 HG1B SING N N 99 DRR CG2 HG2 SING N N 100 DRR CG2 HG2A SING N N 101 DRR CG2 HG2B SING N N 102 DRR NAM HNAM SING N N 103 # 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 DRR SMILES ACDLabs 10.04 "O=C3NC(C(=O)NC(C(=O)NC2C(=O)NC(C(=O)NCCCOc1ccc(cc1)C2)C(C)CC)Cc4ccc(OCCCC3)cc4)C(C)C" DRR SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3)cc4" DRR SMILES CACTVS 3.341 "CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[CH]3Cc4ccc(OCCCCC(=O)N[CH](C(C)C)C(=O)N3)cc4" DRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@H]1C(=O)NCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC(=O)[C@@H]3Cc4ccc(cc4)OCCCCC(=O)N[C@H](C(=O)N3)C(C)C" DRR SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=O)N1)NC(=O)C3Cc4ccc(cc4)OCCCCC(=O)NC(C(=O)N3)C(C)C" DRR InChI InChI 1.03 ;InChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)/t24-,29-,30-,32-,33-/m0/s1 ; DRR InChIKey InChI 1.03 LMXVYRBJYYRIPR-JNGVDVETSA-N # 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 DRR "SYSTEMATIC NAME" ACDLabs 10.04 "(9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide" DRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,6S)-N-[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl]-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(17),14(18),15-triene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DRR "Create component" 2008-01-15 PDBJ DRR "Modify aromatic_flag" 2011-06-04 RCSB DRR "Modify descriptor" 2011-06-04 RCSB #