data_0LN # _chem_comp.id 0LN _chem_comp.name "13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H38 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-20 _chem_comp.pdbx_modified_date 2012-04-13 _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 590.733 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LN _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 4DRU _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 0LN O36 O36 O 0 1 N N N 75.704 -13.106 -33.277 -0.072 -4.730 -0.061 O36 0LN 1 0LN C34 C34 C 0 1 N N N 76.709 -13.606 -32.813 -0.211 -3.527 -0.150 C34 0LN 2 0LN N35 N35 N 0 1 N N N 77.645 -14.125 -33.719 -1.378 -3.034 -0.674 N35 0LN 3 0LN C38 C38 C 0 1 N N N 77.315 -14.060 -35.167 -1.420 -1.729 -1.334 C38 0LN 4 0LN C37 C37 C 0 1 N N N 78.933 -14.778 -33.358 -2.537 -3.931 -0.547 C37 0LN 5 0LN C39 C39 C 0 1 N N N 80.016 -15.002 -34.440 -3.781 -3.405 -1.244 C39 0LN 6 0LN C40 C40 C 0 1 N N N 79.871 -16.391 -35.093 -4.695 -2.676 -0.255 C40 0LN 7 0LN C41 C41 C 0 1 N N N 81.082 -17.313 -34.842 -5.273 -1.427 -0.924 C41 0LN 8 0LN N31 N31 N 0 1 N N N 80.658 -18.745 -34.851 -5.922 -0.574 0.107 N31 0LN 9 0LN C42 C42 C 0 1 N N N 81.364 -19.569 -35.863 -6.840 -1.107 1.119 C42 0LN 10 0LN S30 S30 S 0 1 N N N 80.785 -19.455 -33.356 -5.529 1.057 0.024 S30 0LN 11 0LN O32 O32 O 0 1 N N N 79.720 -20.409 -33.190 -5.842 1.488 -1.293 O32 0LN 12 0LN O33 O33 O 0 1 N N N 82.054 -20.116 -33.217 -6.047 1.666 1.198 O33 0LN 13 0LN N29 N29 N 0 1 N N N 80.596 -18.320 -32.205 -3.864 1.087 0.157 N29 0LN 14 0LN C27 C27 C 0 1 N N N 81.627 -17.760 -31.483 -3.280 2.333 0.314 C27 0LN 15 0LN O28 O28 O 0 1 N N N 82.784 -18.048 -31.674 -3.912 3.375 0.393 O28 0LN 16 0LN C1 C1 C 0 1 Y N N 81.261 -16.707 -30.549 -1.798 2.257 0.375 C1 0LN 17 0LN C19 C19 C 0 1 N N N 76.829 -13.568 -31.329 0.842 -2.613 0.286 C19 0LN 18 0LN C20 C20 C 0 1 N N N 77.186 -14.822 -30.513 0.455 -1.535 1.256 C20 0LN 19 0LN N9 N9 N 0 1 Y N N 78.390 -14.583 -29.725 0.928 -0.220 0.827 N9 0LN 20 0LN C5 C5 C 0 1 Y N N 79.574 -15.187 -29.824 0.114 0.866 0.630 C5 0LN 21 0LN C6 C6 C 0 1 Y N N 79.964 -16.217 -30.645 -1.267 0.988 0.665 C6 0LN 22 0LN C18 C18 C 0 1 N N N 76.649 -12.322 -30.810 2.068 -2.809 -0.129 C18 0LN 23 0LN C17 C17 C 0 1 Y N N 76.580 -12.078 -29.360 3.313 -2.107 0.106 C17 0LN 24 0LN C24 C24 C 0 1 Y N N 75.548 -11.246 -28.952 4.503 -2.824 -0.107 C24 0LN 25 0LN C23 C23 C 0 1 Y N N 75.290 -11.038 -27.604 5.730 -2.263 0.169 C23 0LN 26 0LN O25 O25 O 0 1 N N N 74.288 -10.192 -27.211 6.869 -2.963 -0.069 O25 0LN 27 0LN C26 C26 C 0 1 N N N 73.047 -10.704 -26.720 8.105 -2.317 0.243 C26 0LN 28 0LN C22 C22 C 0 1 Y N N 76.057 -11.689 -26.651 5.797 -0.980 0.701 C22 0LN 29 0LN C21 C21 C 0 1 Y N N 77.068 -12.544 -27.055 4.646 -0.240 0.856 C21 0LN 30 0LN C16 C16 C 0 1 Y N N 77.344 -12.754 -28.404 3.396 -0.757 0.497 C16 0LN 31 0LN C8 C8 C 0 1 Y N N 78.462 -13.656 -28.776 2.223 0.134 0.531 C8 0LN 32 0LN C7 C7 C 0 1 Y N N 79.762 -13.661 -28.255 2.242 1.467 0.201 C7 0LN 33 0LN C4 C4 C 0 1 Y N N 80.446 -14.643 -28.932 0.936 1.972 0.317 C4 0LN 34 0LN C3 C3 C 0 1 Y N N 81.753 -15.101 -28.827 0.390 3.259 0.167 C3 0LN 35 0LN C2 C2 C 0 1 Y N N 82.167 -16.140 -29.653 -0.981 3.367 0.203 C2 0LN 36 0LN C10 C10 C 0 1 N N N 80.340 -12.749 -27.174 3.421 2.298 -0.241 C10 0LN 37 0LN C15 C15 C 0 1 N N N 81.014 -13.490 -26.009 3.151 2.865 -1.636 C15 0LN 38 0LN C14 C14 C 0 1 N N N 81.520 -12.436 -25.006 4.348 3.707 -2.085 C14 0LN 39 0LN C13 C13 C 0 1 N N N 82.546 -11.520 -25.690 4.560 4.858 -1.099 C13 0LN 40 0LN C12 C12 C 0 1 N N N 81.860 -10.774 -26.844 4.830 4.290 0.296 C12 0LN 41 0LN C11 C11 C 0 1 N N N 81.341 -11.798 -27.857 3.633 3.448 0.745 C11 0LN 42 0LN H1 H1 H 0 1 N N N 76.345 -13.558 -35.300 -1.676 -0.961 -0.604 H1 0LN 43 0LN H2 H2 H 0 1 N N N 78.096 -13.495 -35.696 -0.444 -1.509 -1.766 H2 0LN 44 0LN H3 H3 H 0 1 N N N 77.259 -15.079 -35.576 -2.171 -1.745 -2.123 H3 0LN 45 0LN H4 H4 H 0 1 N N N 78.683 -15.768 -32.949 -2.278 -4.911 -0.965 H4 0LN 46 0LN H5 H5 H 0 1 N N N 79.392 -14.161 -32.572 -2.758 -4.075 0.519 H5 0LN 47 0LN H6 H6 H 0 1 N N N 81.010 -14.926 -33.974 -3.553 -2.770 -2.086 H6 0LN 48 0LN H7 H7 H 0 1 N N N 79.914 -14.228 -35.215 -4.343 -4.271 -1.635 H7 0LN 49 0LN H8 H8 H 0 1 N N N 79.754 -16.256 -36.178 -5.507 -3.347 0.033 H8 0LN 50 0LN H9 H9 H 0 1 N N N 78.972 -16.876 -34.685 -4.124 -2.393 0.629 H9 0LN 51 0LN H10 H10 H 0 1 N N N 81.830 -17.152 -35.632 -4.473 -0.868 -1.411 H10 0LN 52 0LN H11 H11 H 0 1 N N N 81.524 -17.072 -33.864 -6.013 -1.722 -1.672 H11 0LN 53 0LN H12 H12 H 0 1 N N N 81.802 -20.453 -35.376 -6.275 -1.403 2.003 H12 0LN 54 0LN H13 H13 H 0 1 N N N 80.650 -19.892 -36.636 -7.566 -0.341 1.390 H13 0LN 55 0LN H14 H14 H 0 1 N N N 82.163 -18.973 -36.328 -7.362 -1.975 0.715 H14 0LN 56 0LN H15 H15 H 0 1 N N N 79.667 -18.007 -32.008 -3.352 0.267 0.111 H15 0LN 57 0LN H16 H16 H 0 1 N N N 76.352 -15.066 -29.838 -0.626 -1.515 1.368 H16 0LN 58 0LN H17 H17 H 0 1 N N N 77.361 -15.664 -31.199 0.901 -1.766 2.228 H17 0LN 59 0LN H18 H18 H 0 1 N N N 79.271 -16.641 -31.357 -1.887 0.146 0.935 H18 0LN 60 0LN H19 H19 H 0 1 N N N 76.554 -11.484 -31.485 2.172 -3.665 -0.782 H19 0LN 61 0LN H20 H20 H 0 1 N N N 74.937 -10.753 -29.693 4.453 -3.830 -0.496 H20 0LN 62 0LN H21 H21 H 0 1 N N N 72.382 -9.867 -26.460 8.195 -1.403 -0.345 H21 0LN 63 0LN H22 H22 H 0 1 N N N 72.572 -11.322 -27.497 8.129 -2.070 1.304 H22 0LN 64 0LN H23 H23 H 0 1 N N N 73.232 -11.317 -25.826 8.933 -2.984 0.006 H23 0LN 65 0LN H24 H24 H 0 1 N N N 75.867 -11.530 -25.600 6.752 -0.554 0.970 H24 0LN 66 0LN H25 H25 H 0 1 N N N 77.655 -13.059 -26.309 4.728 0.743 1.296 H25 0LN 67 0LN H26 H26 H 0 1 N N N 82.435 -14.658 -28.117 1.016 4.126 0.022 H26 0LN 68 0LN H27 H27 H 0 1 N N N 83.182 -16.505 -29.601 -1.436 4.339 0.092 H27 0LN 69 0LN H28 H28 H 0 1 N N N 79.520 -12.142 -26.763 4.315 1.674 -0.269 H28 0LN 70 0LN H29 H29 H 0 1 N N N 80.287 -14.154 -25.518 3.000 2.045 -2.339 H29 0LN 71 0LN H30 H30 H 0 1 N N N 81.860 -14.085 -26.384 2.258 3.489 -1.608 H30 0LN 72 0LN H31 H31 H 0 1 N N N 80.672 -11.833 -24.650 5.241 3.083 -2.113 H31 0LN 73 0LN H32 H32 H 0 1 N N N 81.994 -12.942 -24.152 4.155 4.111 -3.079 H32 0LN 74 0LN H33 H33 H 0 1 N N N 83.376 -12.125 -26.084 5.412 5.457 -1.418 H33 0LN 75 0LN H34 H34 H 0 1 N N N 82.935 -10.794 -24.961 3.666 5.481 -1.071 H34 0LN 76 0LN H35 H35 H 0 1 N N N 82.583 -10.105 -27.333 5.723 3.666 0.268 H35 0LN 77 0LN H36 H36 H 0 1 N N N 81.019 -10.182 -26.453 4.981 5.110 0.999 H36 0LN 78 0LN H37 H37 H 0 1 N N N 82.186 -12.381 -28.253 2.740 4.072 0.773 H37 0LN 79 0LN H38 H38 H 0 1 N N N 80.840 -11.272 -28.683 3.826 3.044 1.739 H38 0LN 80 # 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 0LN C42 N31 SING N N 1 0LN C38 N35 SING N N 2 0LN C40 C41 SING N N 3 0LN C40 C39 SING N N 4 0LN N31 C41 SING N N 5 0LN N31 S30 SING N N 6 0LN C39 C37 SING N N 7 0LN N35 C37 SING N N 8 0LN N35 C34 SING N N 9 0LN S30 O33 DOUB N N 10 0LN S30 O32 DOUB N N 11 0LN S30 N29 SING N N 12 0LN O36 C34 DOUB N N 13 0LN C34 C19 SING N N 14 0LN N29 C27 SING N N 15 0LN O28 C27 DOUB N N 16 0LN C27 C1 SING N N 17 0LN C19 C18 DOUB N N 18 0LN C19 C20 SING N N 19 0LN C18 C17 SING N N 20 0LN C6 C1 DOUB Y N 21 0LN C6 C5 SING Y N 22 0LN C1 C2 SING Y N 23 0LN C20 N9 SING N N 24 0LN C5 N9 SING Y N 25 0LN C5 C4 DOUB Y N 26 0LN N9 C8 SING Y N 27 0LN C2 C3 DOUB Y N 28 0LN C17 C24 DOUB Y N 29 0LN C17 C16 SING Y N 30 0LN C24 C23 SING Y N 31 0LN C4 C3 SING Y N 32 0LN C4 C7 SING Y N 33 0LN C8 C16 SING N N 34 0LN C8 C7 DOUB Y N 35 0LN C16 C21 DOUB Y N 36 0LN C7 C10 SING N N 37 0LN C11 C10 SING N N 38 0LN C11 C12 SING N N 39 0LN C23 O25 SING N N 40 0LN C23 C22 DOUB Y N 41 0LN O25 C26 SING N N 42 0LN C10 C15 SING N N 43 0LN C21 C22 SING Y N 44 0LN C12 C13 SING N N 45 0LN C15 C14 SING N N 46 0LN C13 C14 SING N N 47 0LN C38 H1 SING N N 48 0LN C38 H2 SING N N 49 0LN C38 H3 SING N N 50 0LN C37 H4 SING N N 51 0LN C37 H5 SING N N 52 0LN C39 H6 SING N N 53 0LN C39 H7 SING N N 54 0LN C40 H8 SING N N 55 0LN C40 H9 SING N N 56 0LN C41 H10 SING N N 57 0LN C41 H11 SING N N 58 0LN C42 H12 SING N N 59 0LN C42 H13 SING N N 60 0LN C42 H14 SING N N 61 0LN N29 H15 SING N N 62 0LN C20 H16 SING N N 63 0LN C20 H17 SING N N 64 0LN C6 H18 SING N N 65 0LN C18 H19 SING N N 66 0LN C24 H20 SING N N 67 0LN C26 H21 SING N N 68 0LN C26 H22 SING N N 69 0LN C26 H23 SING N N 70 0LN C22 H24 SING N N 71 0LN C21 H25 SING N N 72 0LN C3 H26 SING N N 73 0LN C2 H27 SING N N 74 0LN C10 H28 SING N N 75 0LN C15 H29 SING N N 76 0LN C15 H30 SING N N 77 0LN C14 H31 SING N N 78 0LN C14 H32 SING N N 79 0LN C13 H33 SING N N 80 0LN C13 H34 SING N N 81 0LN C12 H35 SING N N 82 0LN C12 H36 SING N N 83 0LN C11 H37 SING N N 84 0LN C11 H38 SING N N 85 # 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 0LN SMILES ACDLabs 12.01 "O=C2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O)N(C)CCCCN2C)ccc3c4C5CCCCC5)C6" 0LN InChI InChI 1.03 "InChI=1S/C32H38N4O5S/c1-34-15-7-8-16-35(2)42(39,40)33-31(37)22-11-13-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)12-14-26(23)30(36)29(27)21-9-5-4-6-10-21/h11-14,17-19,21H,4-10,15-16,20H2,1-3H3,(H,33,37)" 0LN InChIKey InChI 1.03 LTHKMHZATSPXJT-UHFFFAOYSA-N 0LN SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1" 0LN SMILES CACTVS 3.370 "COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1" 0LN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)C" 0LN SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCCCN(S(=O)(=O)NC(=O)c2ccc3c(c2)n4c(c3C5CCCCC5)-c6ccc(cc6C=C(C4)C1=O)OC)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 0LN "SYSTEMATIC NAME" ACDLabs 12.01 "13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0LN "Create component" 2012-02-20 RCSB #