data_XDR # _chem_comp.id XDR _chem_comp.name ;hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KT5720 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-12 _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 535.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XDR _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 3F69 _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 XDR CAR CAR C 0 1 N N N -20.175 -49.038 -12.552 4.862 -1.370 -0.074 CAR XDR 1 XDR OAV OAV O 0 1 N N N -19.090 -49.701 -11.763 3.523 -0.853 -0.291 OAV XDR 2 XDR CAY CAY C 0 1 N N N -19.228 -51.011 -11.389 2.499 -1.653 0.046 CAY XDR 3 XDR OAD OAD O 0 1 N N N -20.285 -51.608 -11.532 2.714 -2.749 0.506 OAD XDR 4 XDR CBM CBM C 0 1 N N R -18.049 -51.831 -10.952 1.080 -1.183 -0.151 CBM XDR 5 XDR OAE OAE O 0 1 N N N -18.302 -53.126 -10.452 0.989 -0.353 -1.310 OAE XDR 6 XDR CAT CAT C 0 1 N N N -16.657 -51.299 -11.256 0.130 -2.391 -0.282 CAT XDR 7 XDR CBL CBL C 0 1 N N R -16.445 -49.991 -10.567 -0.856 -2.258 0.896 CBL XDR 8 XDR OAW OAW O 0 1 N N N -17.357 -49.967 -9.497 -0.249 -1.335 1.801 OAW XDR 9 XDR CBN CBN C 0 1 N N S -17.896 -51.268 -9.456 0.592 -0.417 1.096 CBN XDR 10 XDR CAB CAB C 0 1 N N N -19.189 -51.058 -8.692 1.780 -0.002 1.967 CAB XDR 11 XDR NBK NBK N 0 1 Y N N -17.000 -51.992 -8.487 -0.179 0.753 0.665 NBK XDR 12 XDR CBE CBE C 0 1 Y N N -17.433 -52.886 -7.597 0.274 2.043 0.534 CBE XDR 13 XDR CAM CAM C 0 1 Y N N -18.701 -53.397 -7.331 1.554 2.575 0.682 CAM XDR 14 XDR CAI CAI C 0 1 Y N N -18.864 -54.347 -6.318 1.696 3.941 0.502 CAI XDR 15 XDR CAF CAF C 0 1 Y N N -17.772 -54.788 -5.562 0.626 4.760 0.189 CAF XDR 16 XDR CAJ CAJ C 0 1 Y N N -16.504 -54.272 -5.831 -0.655 4.259 0.033 CAJ XDR 17 XDR CBB CBB C 0 1 Y N N -16.340 -53.326 -6.843 -0.820 2.882 0.207 CBB XDR 18 XDR CBF CBF C 0 1 Y N N -15.233 -52.646 -7.303 -1.995 2.025 0.102 CBF XDR 19 XDR CBI CBI C 0 1 Y N N -15.695 -51.832 -8.313 -1.531 0.722 0.359 CBI XDR 20 XDR CBH CBH C 0 1 Y N N -14.814 -51.036 -9.007 -2.387 -0.370 0.238 CBH XDR 21 XDR NBJ NBJ N 0 1 Y N N -15.103 -50.198 -9.989 -2.126 -1.721 0.396 NBJ XDR 22 XDR CBD CBD C 0 1 Y N N -13.967 -49.620 -10.395 -3.252 -2.434 0.059 CBD XDR 23 XDR CAL CAL C 0 1 Y N N -13.735 -48.695 -11.412 -3.467 -3.809 -0.007 CAL XDR 24 XDR CAH CAH C 0 1 Y N N -12.425 -48.291 -11.650 -4.735 -4.235 -0.367 CAH XDR 25 XDR CAG CAG C 0 1 Y N N -11.371 -48.761 -10.864 -5.756 -3.347 -0.655 CAG XDR 26 XDR CAK CAK C 0 1 Y N N -11.613 -49.654 -9.815 -5.568 -1.975 -0.606 CAK XDR 27 XDR CBC CBC C 0 1 Y N N -12.910 -50.104 -9.597 -4.295 -1.527 -0.248 CBC XDR 28 XDR CBG CBG C 0 1 Y N N -13.460 -51.002 -8.701 -3.739 -0.181 -0.121 CBG XDR 29 XDR CBA CBA C 0 1 Y N N -12.970 -51.811 -7.682 -4.223 1.115 -0.291 CBA XDR 30 XDR CAZ CAZ C 0 1 Y N N -13.868 -52.624 -6.992 -3.356 2.221 -0.179 CAZ XDR 31 XDR CAS CAS C 0 1 N N N -13.097 -53.413 -5.948 -4.191 3.406 -0.412 CAS XDR 32 XDR NAU NAU N 0 1 N N N -11.738 -52.904 -6.125 -5.421 3.032 -0.651 NAU XDR 33 XDR CAX CAX C 0 1 N N N -11.708 -52.012 -7.122 -5.549 1.693 -0.612 CAX XDR 34 XDR OAC OAC O 0 1 N N N -10.691 -51.371 -7.439 -6.573 1.068 -0.806 OAC XDR 35 XDR HAR HAR H 0 1 N N N -20.813 -49.805 -13.016 4.999 -1.592 0.984 HAR XDR 36 XDR HARA HARA H 0 0 N N N -20.784 -48.411 -11.884 4.998 -2.281 -0.657 HARA XDR 37 XDR C28 C28 C 0 1 N N N -19.547 -48.160 -13.650 5.890 -0.325 -0.514 C28 XDR 38 XDR HOAE HOAE H 0 0 N N N -18.359 -53.740 -11.175 1.263 -0.789 -2.129 HOAE XDR 39 XDR HAT HAT H 0 1 N N N -15.907 -52.021 -10.901 -0.406 -2.350 -1.230 HAT XDR 40 XDR HATA HATA H 0 0 N N N -16.556 -51.155 -12.342 0.690 -3.323 -0.203 HATA XDR 41 XDR HBL HBL H 0 1 N N N -16.552 -49.091 -11.190 -1.015 -3.226 1.371 HBL XDR 42 XDR HAB HAB H 0 1 N N N -18.975 -51.007 -7.614 2.528 0.494 1.349 HAB XDR 43 XDR HABA HABA H 0 0 N N N -19.658 -50.118 -9.017 1.439 0.682 2.744 HABA XDR 44 XDR HABB HABB H 0 0 N N N -19.872 -51.897 -8.890 2.219 -0.887 2.428 HABB XDR 45 XDR HAM HAM H 0 1 N N N -19.553 -53.062 -7.904 2.398 1.949 0.928 HAM XDR 46 XDR HAI HAI H 0 1 N N N -19.847 -54.746 -6.116 2.677 4.382 0.609 HAI XDR 47 XDR HAF HAF H 0 1 N N N -17.909 -55.519 -4.779 0.794 5.819 0.064 HAF XDR 48 XDR HAJ HAJ H 0 1 N N N -15.651 -54.604 -5.257 -1.488 4.902 -0.211 HAJ XDR 49 XDR HAL HAL H 0 1 N N N -14.551 -48.302 -12.000 -2.678 -4.513 0.214 HAL XDR 50 XDR HAH HAH H 0 1 N N N -12.220 -47.602 -12.456 -4.933 -5.295 -0.425 HAH XDR 51 XDR HAG HAG H 0 1 N N N -10.362 -48.433 -11.067 -6.727 -3.734 -0.927 HAG XDR 52 XDR HAK HAK H 0 1 N N N -10.804 -49.989 -9.183 -6.367 -1.286 -0.833 HAK XDR 53 XDR HAS HAS H 0 1 N N N -13.459 -54.157 -5.254 -3.843 4.428 -0.389 HAS XDR 54 XDR H19 H19 H 0 1 N N N -18.765 -47.525 -13.209 5.754 0.586 0.069 H19 XDR 55 XDR C29 C29 C 0 1 N N N -20.317 -47.531 -14.097 7.301 -0.870 -0.285 C29 XDR 56 XDR H20 H20 H 0 1 N N N -19.103 -48.803 -14.425 5.753 -0.104 -1.572 H20 XDR 57 XDR H21 H21 H 0 1 N N N -20.980 -48.149 -14.720 7.437 -1.781 -0.868 H21 XDR 58 XDR C30 C30 C 0 1 N N N -19.847 -46.765 -14.715 8.329 0.174 -0.725 C30 XDR 59 XDR H22 H22 H 0 1 N N N -20.905 -47.050 -13.302 7.438 -1.092 0.773 H22 XDR 60 XDR C31 C31 C 0 1 N N N -19.386 -46.014 -14.074 9.740 -0.371 -0.497 C31 XDR 61 XDR H23 H23 H 0 1 N N N -19.077 -47.228 -15.350 8.192 0.396 -1.783 H23 XDR 62 XDR H24 H24 H 0 1 N N N -20.608 -46.288 -15.350 8.192 1.086 -0.142 H24 XDR 63 XDR H25 H25 H 0 1 N N N -19.837 -45.032 -14.277 9.876 -1.282 -1.079 H25 XDR 64 XDR C32 C32 C 0 1 N N N -18.316 -45.971 -14.276 10.767 0.674 -0.936 C32 XDR 65 XDR H26 H26 H 0 1 N N N -19.550 -46.282 -13.020 9.877 -0.592 0.562 H26 XDR 66 XDR H27 H27 H 0 1 N N N -18.148 -45.957 -15.363 11.773 0.286 -0.773 H27 XDR 67 XDR H28 H28 H 0 1 N N N -17.895 -45.059 -13.828 10.630 0.896 -1.994 H28 XDR 68 XDR H29 H29 H 0 1 N N N -17.825 -46.854 -13.841 10.631 1.585 -0.353 H29 XDR 69 # # 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 XDR CAR OAV SING N N 1 XDR CAR HAR SING N N 2 XDR CAR HARA SING N N 3 XDR CAR C28 SING N N 4 XDR OAV CAY SING N N 5 XDR CAY CBM SING N N 6 XDR OAD CAY DOUB N N 7 XDR CBM OAE SING N N 8 XDR CBM CBN SING N N 9 XDR OAE HOAE SING N N 10 XDR CAT CBM SING N N 11 XDR CAT CBL SING N N 12 XDR CAT HAT SING N N 13 XDR CAT HATA SING N N 14 XDR CBL NBJ SING N N 15 XDR CBL OAW SING N N 16 XDR CBL HBL SING N N 17 XDR OAW CBN SING N N 18 XDR CBN CAB SING N N 19 XDR CBN NBK SING N N 20 XDR CAB HAB SING N N 21 XDR CAB HABA SING N N 22 XDR CAB HABB SING N N 23 XDR NBK CBI SING Y N 24 XDR NBK CBE SING Y N 25 XDR CBE CAM SING Y N 26 XDR CBE CBB DOUB Y N 27 XDR CAM CAI DOUB Y N 28 XDR CAM HAM SING N N 29 XDR CAI CAF SING Y N 30 XDR CAI HAI SING N N 31 XDR CAF HAF SING N N 32 XDR CAJ CAF DOUB Y N 33 XDR CAJ HAJ SING N N 34 XDR CBB CAJ SING Y N 35 XDR CBF CBB SING Y N 36 XDR CBF CAZ DOUB Y N 37 XDR CBI CBF SING Y N 38 XDR CBH CBI DOUB Y N 39 XDR CBH CBG SING Y N 40 XDR NBJ CBH SING Y N 41 XDR CBD NBJ SING Y N 42 XDR CBD CBC SING Y N 43 XDR CAL CBD DOUB Y N 44 XDR CAL HAL SING N N 45 XDR CAH CAL SING Y N 46 XDR CAH CAG DOUB Y N 47 XDR CAH HAH SING N N 48 XDR CAG CAK SING Y N 49 XDR CAG HAG SING N N 50 XDR CAK CBC DOUB Y N 51 XDR CAK HAK SING N N 52 XDR CBC CBG SING Y N 53 XDR CBG CBA DOUB Y N 54 XDR CBA CAX SING N N 55 XDR CBA CAZ SING Y N 56 XDR CAZ CAS SING N N 57 XDR CAS HAS SING N N 58 XDR NAU CAS DOUB N N 59 XDR CAX NAU SING N N 60 XDR OAC CAX DOUB N N 61 XDR C28 H19 SING N N 62 XDR C28 C29 SING N N 63 XDR C28 H20 SING N N 64 XDR C29 H21 SING N N 65 XDR C29 C30 SING N N 66 XDR C29 H22 SING N N 67 XDR C30 C31 SING N N 68 XDR C30 H23 SING N N 69 XDR C30 H24 SING N N 70 XDR C31 H25 SING N N 71 XDR C31 C32 SING N N 72 XDR C31 H26 SING N N 73 XDR C32 H27 SING N N 74 XDR C32 H28 SING N N 75 XDR C32 H29 SING N N 76 # # 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 XDR SMILES ACDLabs 10.04 "O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OCCCCCC)C" XDR SMILES_CANONICAL CACTVS 3.341 "CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35" XDR SMILES CACTVS 3.341 "CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35" XDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1(O2)C)c8c5C(=O)N=C8)O" XDR SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7n6C1(O2)C)c8c5C(=O)N=C8)O" XDR InChI InChI 1.03 "InChI=1S/C32H29N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,17,23,38H,3-5,10,15-16H2,1-2H3/t23-,31+,32+/m1/s1" XDR InChIKey InChI 1.03 ZDVKBGNYCWCWDZ-MWOZDUBJSA-N # _pdbx_chem_comp_identifier.comp_id XDR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XDR "Create component" 2008-11-12 RCSB XDR "Modify descriptor" 2011-06-04 RCSB XDR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XDR _pdbx_chem_comp_synonyms.name KT5720 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##