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 
# 
