data_83H
# 
_chem_comp.id                                    83H 
_chem_comp.name                                  "8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-02 
_chem_comp.pdbx_modified_date                    2009-02-13 
_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                        348.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     83H 
_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        3COH 
_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 
83H C4   C4   C 0 1 Y N N 13.898 50.724 99.568  0.130  1.077  0.038  C4   83H 1  
83H C5   C5   C 0 1 Y N N 13.067 50.205 98.447  0.082  -0.318 -0.125 C5   83H 2  
83H C6   C6   C 0 1 Y N N 11.813 49.654 98.656  1.262  -1.059 -0.221 C6   83H 3  
83H C7   C7   C 0 1 N N N 13.380 50.031 95.800  -1.848 -2.079 -0.338 C7   83H 4  
83H C8   C8   C 0 1 Y N N 15.034 51.047 97.720  -2.048 0.460  -0.015 C8   83H 5  
83H C9   C9   C 0 1 Y N N 13.819 50.394 97.195  -1.341 -0.683 -0.161 C9   83H 6  
83H C10  C10  C 0 1 Y N N 16.227 51.424 96.900  -3.513 0.632  0.022  C10  83H 7  
83H C11  C11  C 0 1 Y N N 16.363 51.199 95.445  -4.502 -0.311 -0.080 C11  83H 8  
83H C12  C12  C 0 1 N N N 15.356 50.697 94.437  -4.355 -1.788 -0.271 C12  83H 9  
83H C15  C15  C 0 1 Y N N 17.763 51.653 95.197  -5.732 0.354  0.022  C15  83H 10 
83H O24  O24  O 0 1 N N N 9.206  48.919 102.509 5.919  -0.108 -0.181 O24  83H 11 
83H C23  C23  C 0 1 N N N 10.192 49.268 101.782 4.716  0.045  -0.144 C23  83H 12 
83H N16  N16  N 0 1 N N N 10.167 49.113 100.445 3.787  -0.920 -0.237 N16  83H 13 
83H C27  C27  C 0 1 N N N 9.090  48.519 99.650  4.100  -2.342 -0.398 C27  83H 14 
83H C28  C28  C 0 1 N N N 9.545  47.164 99.151  4.229  -2.995 0.980  C28  83H 15 
83H C17  C17  C 0 1 N N N 11.399 49.925 102.368 3.984  1.360  0.014  C17  83H 16 
83H C26  C26  C 0 1 N N N 10.946 51.199 103.068 4.345  2.017  1.348  C26  83H 17 
83H C25  C25  C 0 1 N N N 12.204 49.039 103.311 4.310  2.298  -1.150 C25  83H 18 
83H C2   C2   C 0 1 Y N N 12.129 50.111 101.080 2.522  0.974  -0.007 C2   83H 19 
83H C3   C3   C 0 1 Y N N 13.391 50.659 100.863 1.367  1.712  0.095  C3   83H 20 
83H C1   C1   C 0 1 Y N N 11.321 49.592 99.944  2.487  -0.412 -0.164 C1   83H 21 
83H N7   N7   N 0 1 Y N N 15.057 51.185 99.060  -1.168 1.526  0.102  N7   83H 22 
83H C47  C47  C 0 1 N N N 14.560 49.523 94.990  -3.131 -2.355 0.389  C47  83H 23 
83H C48  C48  C 0 1 N N N 18.474 51.696 93.874  -7.089 -0.298 -0.034 C48  83H 24 
83H N14  N14  N 0 1 Y N N 18.269 52.008 96.395  -5.509 1.633  0.174  N14  83H 25 
83H N13  N13  N 0 1 Y N N 17.371 51.867 97.465  -4.128 1.849  0.177  N13  83H 26 
83H H6   H6   H 0 1 N N N 11.231 49.280 97.826  1.220  -2.132 -0.340 H6   83H 27 
83H H7   H7   H 0 1 N N N 12.614 49.243 95.856  -2.005 -2.260 -1.401 H7   83H 28 
83H H7A  H7A  H 0 1 N N N 12.969 50.926 95.310  -1.088 -2.774 0.021  H7A  83H 29 
83H H12  H12  H 0 1 N N N 14.661 51.514 94.191  -5.235 -2.283 0.140  H12  83H 30 
83H H12A H12A H 0 0 N N N 15.898 50.360 93.541  -4.306 -1.999 -1.339 H12A 83H 31 
83H H27  H27  H 0 1 N N N 8.190  48.403 100.272 3.301  -2.829 -0.957 H27  83H 32 
83H H27A H27A H 0 0 N N N 8.851  49.171 98.797  5.040  -2.449 -0.939 H27A 83H 33 
83H H28  H28  H 0 1 N N N 9.655  47.194 98.057  5.027  -2.507 1.539  H28  83H 34 
83H H28A H28A H 0 0 N N N 10.512 46.910 99.610  3.289  -2.888 1.522  H28A 83H 35 
83H H28B H28B H 0 0 N N N 8.798  46.404 99.423  4.462  -4.053 0.861  H28B 83H 36 
83H H26  H26  H 0 1 N N N 10.837 51.007 104.146 5.414  2.227  1.372  H26  83H 37 
83H H26A H26A H 0 0 N N N 11.694 51.990 102.911 3.789  2.949  1.456  H26A 83H 38 
83H H26B H26B H 0 0 N N N 9.979  51.521 102.653 4.088  1.344  2.166  H26B 83H 39 
83H H25  H25  H 0 1 N N N 12.398 48.070 102.828 4.029  1.823  -2.089 H25  83H 40 
83H H25A H25A H 0 0 N N N 13.160 49.529 103.547 3.755  3.229  -1.033 H25A 83H 41 
83H H25B H25B H 0 0 N N N 11.635 48.879 104.239 5.379  2.511  -1.156 H25B 83H 42 
83H H3   H3   H 0 1 N N N 13.972 51.031 101.694 1.420  2.783  0.220  H3   83H 43 
83H HN7  HN7  H 0 1 N N N 15.813 51.568 99.592  -1.430 2.453  0.217  HN7  83H 44 
83H H47  H47  H 0 1 N N N 15.210 48.915 95.637  -3.254 -3.434 0.476  H47  83H 45 
83H H47A H47A H 0 0 N N N 14.188 48.913 94.154  -3.056 -1.938 1.393  H47A 83H 46 
83H H48  H48  H 0 1 N N N 17.734 51.707 93.060  -7.399 -0.580 0.972  H48  83H 47 
83H H48A H48A H 0 0 N N N 19.092 52.604 93.819  -7.812 0.401  -0.454 H48A 83H 48 
83H H48B H48B H 0 0 N N N 19.116 50.809 93.774  -7.038 -1.189 -0.661 H48B 83H 49 
83H HN13 HN13 H 0 0 N N N 17.541 52.054 98.433  -3.684 2.705  0.273  HN13 83H 50 
# 
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 
83H C4  C5   DOUB Y N 1  
83H C4  C3   SING Y N 2  
83H C4  N7   SING Y N 3  
83H C5  C6   SING Y N 4  
83H C5  C9   SING Y N 5  
83H C6  C1   DOUB Y N 6  
83H C7  C9   SING N N 7  
83H C7  C47  SING N N 8  
83H C8  C9   DOUB N N 9  
83H C8  C10  SING N N 10 
83H C8  N7   SING N N 11 
83H C10 C11  DOUB Y N 12 
83H C10 N13  SING N N 13 
83H C11 C12  SING Y N 14 
83H C11 C15  SING Y N 15 
83H C12 C47  SING Y N 16 
83H C15 C48  SING N N 17 
83H C15 N14  DOUB Y N 18 
83H O24 C23  DOUB N N 19 
83H C23 N16  SING N N 20 
83H C23 C17  SING N N 21 
83H N16 C27  SING N N 22 
83H N16 C1   SING Y N 23 
83H C27 C28  SING N N 24 
83H C17 C26  SING N N 25 
83H C17 C25  SING N N 26 
83H C17 C2   SING N N 27 
83H C2  C3   DOUB N N 28 
83H C2  C1   SING N N 29 
83H N14 N13  SING N N 30 
83H C6  H6   SING N N 31 
83H C7  H7   SING N N 32 
83H C7  H7A  SING N N 33 
83H C12 H12  SING N N 34 
83H C12 H12A SING N N 35 
83H C27 H27  SING N N 36 
83H C27 H27A SING N N 37 
83H C28 H28  SING N N 38 
83H C28 H28A SING N N 39 
83H C28 H28B SING N N 40 
83H C26 H26  SING N N 41 
83H C26 H26A SING N N 42 
83H C26 H26B SING N N 43 
83H C25 H25  SING Y N 44 
83H C25 H25A SING Y N 45 
83H C25 H25B SING N N 46 
83H C3  H3   SING N N 47 
83H N7  HN7  SING N N 48 
83H C47 H47  SING N N 49 
83H C47 H47A SING N N 50 
83H C48 H48  SING N N 51 
83H C48 H48A SING N N 52 
83H C48 H48B SING Y N 53 
83H N13 HN13 SING N N 54 
# 
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 
83H SMILES           ACDLabs              10.04 O=C3N(c2cc1c5c(nc1cc2C3(C)C)c4nnc(c4CCC5)C)CC                                                                                                 
83H InChI            InChI                1.02b InChI=1/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)/f/h24H 
83H InChIKey         InChI                1.02b AOMMPEGZDRAGRC-LQFNOIFHCZ                                                                                                                     
83H SMILES_CANONICAL CACTVS               3.341 CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12                                                                                         
83H SMILES           CACTVS               3.341 CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12                                                                                         
83H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C                                                                                            
83H SMILES           "OpenEye OEToolkits" 1.5.0 CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           83H 
_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        "8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one" 
# 
