data_XNI
# 
_chem_comp.id                                    XNI 
_chem_comp.name                                  "(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H29 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-13 
_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                        501.016 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XNI 
_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        3CSO 
_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 
XNI C1   C1   C  0 1 N N N 28.462 4.646  31.102 -3.076 -3.263 0.754  C1   XNI 1  
XNI C2   C2   C  0 1 N N N 27.514 3.836  31.993 -4.349 -2.659 1.360  C2   XNI 2  
XNI C3   C3   C  0 1 N N N 26.215 3.623  31.237 -3.960 -1.355 2.054  C3   XNI 3  
XNI C4   C4   C  0 1 N N N 25.585 4.833  30.582 -3.350 -0.395 1.046  C4   XNI 4  
XNI C5   C5   C  0 1 N N N 26.361 5.885  30.169 -2.634 -0.861 0.010  C5   XNI 5  
XNI C6   C6   C  0 1 N N N 27.807 5.845  30.462 -2.460 -2.254 -0.168 C6   XNI 6  
XNI C8   C8   C  0 1 Y N N 23.185 5.475  29.973 -2.629 1.920  1.267  C8   XNI 7  
XNI N10  N10  N  0 1 N N N 24.760 6.657  28.600 -2.340 1.374  -1.042 N10  XNI 8  
XNI C11  C11  C  0 1 N N S 25.807 7.141  29.494 -1.957 -0.022 -1.048 C11  XNI 9  
XNI C12  C12  C  0 1 Y N N 21.908 5.290  30.469 -2.306 2.665  2.387  C12  XNI 10 
XNI C15  C15  C  0 1 Y N N 22.411 7.371  28.742 -1.158 3.260  -0.077 C15  XNI 11 
XNI C16  C16  C  0 1 Y N N 25.272 8.248  30.411 -0.466 -0.109 -0.846 C16  XNI 12 
XNI C17  C17  C  0 1 N N N 25.099 6.230  27.306 -2.997 1.885  -2.102 C17  XNI 13 
XNI C19  C19  C  0 1 N N N 24.059 5.664  26.363 -3.402 3.337  -2.109 C19  XNI 14 
XNI C21  C21  C  0 1 Y N N 24.737 10.547 30.773 1.698  -0.765 -1.636 C21  XNI 15 
XNI C23  C23  C  0 1 Y N N 24.375 8.957  32.505 1.469  0.300  0.504  C23  XNI 16 
XNI C24  C24  C  0 1 Y N N 24.853 7.962  31.693 0.102  0.379  0.316  C24  XNI 17 
XNI O25  O25  O  0 1 N N N 23.829 11.251 32.828 3.615  -0.350 -0.289 O25  XNI 18 
XNI C27  C27  C  0 1 Y N N 25.025 10.943 34.916 5.632  0.004  0.959  C27  XNI 19 
XNI C30  C30  C  0 1 Y N N 27.511 10.765 36.124 8.378  -0.317 1.007  C30  XNI 20 
XNI C31  C31  C  0 1 Y N N 27.351 11.562 34.997 7.826  0.832  0.474  C31  XNI 21 
XNI C32  C32  C  0 1 Y N N 26.111 11.643 34.395 6.453  0.993  0.450  C32  XNI 22 
XNI C34  C34  C  0 1 N N N 28.160 2.481  32.337 -5.365 -2.374 0.252  C34  XNI 23 
XNI C35  C35  C  0 1 N N N 27.165 4.610  33.277 -4.949 -3.630 2.379  C35  XNI 24 
XNI CL36 CL36 CL 0 0 N N N 24.668 12.175 30.253 2.697  -1.486 -2.859 CL36 XNI 25 
XNI C20  C20  C  0 1 Y N N 25.218 9.553  29.950 0.330  -0.683 -1.820 C20  XNI 26 
XNI C22  C22  C  0 1 Y N N 24.315 10.255 32.044 2.271  -0.270 -0.472 C22  XNI 27 
XNI C26  C26  C  0 1 N N N 23.672 11.058 34.233 4.136  0.179  0.933  C26  XNI 28 
XNI C29  C29  C  0 1 Y N N 26.437 10.063 36.651 7.556  -1.312 1.505  C29  XNI 29 
XNI C28  C28  C  0 1 Y N N 25.188 10.151 36.044 6.184  -1.148 1.486  C28  XNI 30 
XNI O33  O33  O  0 1 N N N 28.497 6.796  30.215 -1.787 -2.646 -1.101 O33  XNI 31 
XNI O18  O18  O  0 1 N N N 26.249 6.345  26.924 -3.263 1.177  -3.050 O18  XNI 32 
XNI C9   C9   C  0 1 Y N N 23.444 6.516  29.112 -2.040 2.199  0.043  C9   XNI 33 
XNI C14  C14  C  0 1 Y N N 21.128 7.190  29.234 -0.847 4.015  1.041  C14  XNI 34 
XNI C13  C13  C  0 1 Y N N 20.882 6.145  30.106 -1.411 3.716  2.267  C13  XNI 35 
XNI N7   N7   N  0 1 N N N 24.213 4.631  30.438 -3.591 0.917  1.296  N7   XNI 36 
XNI H1   H1   H  0 1 N N N 29.296 5.002  31.724 -2.373 -3.509 1.550  H1   XNI 37 
XNI H1A  H1A  H  0 1 N N N 28.793 3.982  30.289 -3.329 -4.164 0.194  H1A  XNI 38 
XNI H3   H3   H  0 1 N N N 26.426 2.899  30.436 -4.847 -0.902 2.496  H3   XNI 39 
XNI H3A  H3A  H  0 1 N N N 25.490 3.300  31.998 -3.234 -1.566 2.839  H3A  XNI 40 
XNI H11  H11  H  0 1 N N N 26.641 7.651  28.989 -2.195 -0.442 -2.026 H11  XNI 41 
XNI H12  H12  H  0 1 N N N 21.709 4.472  31.145 -2.746 2.431  3.344  H12  XNI 42 
XNI H15  H15  H  0 1 N N N 22.611 8.186  28.063 -0.716 3.496  -1.034 H15  XNI 43 
XNI H19  H19  H  0 1 N N N 23.110 5.527  26.902 -2.514 3.962  -2.024 H19  XNI 44 
XNI H19A H19A H  0 0 N N N 23.907 6.360  25.525 -3.919 3.565  -3.041 H19A XNI 45 
XNI H19B H19B H  0 0 N N N 24.404 4.694  25.976 -4.067 3.533  -1.267 H19B XNI 46 
XNI H23  H23  H  0 1 N N N 24.045 8.724  33.507 1.912  0.682  1.412  H23  XNI 47 
XNI H24  H24  H  0 1 N N N 24.902 6.947  32.060 -0.523 0.822  1.077  H24  XNI 48 
XNI H30  H30  H  0 1 N N N 28.481 10.691 36.594 9.450  -0.443 1.026  H30  XNI 49 
XNI H31  H31  H  0 1 N N N 28.189 12.113 34.596 8.467  1.609  0.085  H31  XNI 50 
XNI H32  H32  H  0 1 N N N 25.982 12.254 33.514 6.022  1.891  0.034  H32  XNI 51 
XNI H34  H34  H  0 1 N N N 28.314 1.903  31.414 -5.615 -3.303 -0.259 H34  XNI 52 
XNI H34A H34A H  0 0 N N N 29.129 2.651  32.829 -6.267 -1.945 0.689  H34A XNI 53 
XNI H34B H34B H  0 0 N N N 27.498 1.921  33.014 -4.937 -1.670 -0.461 H34B XNI 54 
XNI H35  H35  H  0 1 N N N 27.082 3.907  34.119 -4.226 -3.817 3.172  H35  XNI 55 
XNI H35A H35A H  0 0 N N N 27.957 5.344  33.489 -5.853 -3.196 2.805  H35A XNI 56 
XNI H35B H35B H  0 0 N N N 26.207 5.133  33.141 -5.196 -4.569 1.884  H35B XNI 57 
XNI H20  H20  H  0 1 N N N 25.551 9.790  28.950 -0.117 -1.067 -2.725 H20  XNI 58 
XNI H26  H26  H  0 1 N N N 23.129 11.917 34.655 3.893  1.240  1.002  H26  XNI 59 
XNI H26A H26A H  0 0 N N N 23.111 10.127 34.401 3.693  -0.351 1.776  H26A XNI 60 
XNI H29  H29  H  0 1 N N N 26.570 9.450  37.530 7.988  -2.210 1.922  H29  XNI 61 
XNI H28  H28  H  0 1 N N N 24.349 9.605  36.449 5.543  -1.921 1.884  H28  XNI 62 
XNI H14  H14  H  0 1 N N N 20.331 7.856  28.940 -0.160 4.844  0.955  H14  XNI 63 
XNI H13  H13  H  0 1 N N N 19.889 5.996  30.504 -1.152 4.303  3.136  H13  XNI 64 
XNI HN7  HN7  H  0 1 N N N 23.902 3.722  30.715 -4.501 1.174  1.510  HN7  XNI 65 
# 
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 
XNI C1  C2   SING N N 1  
XNI C1  C6   SING N N 2  
XNI C2  C3   SING N N 3  
XNI C2  C34  SING N N 4  
XNI C2  C35  SING N N 5  
XNI C3  C4   SING N N 6  
XNI C4  C5   DOUB N N 7  
XNI C4  N7   SING N N 8  
XNI C5  C6   SING N N 9  
XNI C5  C11  SING N N 10 
XNI C6  O33  DOUB N N 11 
XNI C8  C12  DOUB Y N 12 
XNI C8  C9   SING Y N 13 
XNI C8  N7   SING N N 14 
XNI N10 C11  SING N N 15 
XNI N10 C17  SING N N 16 
XNI N10 C9   SING N N 17 
XNI C11 C16  SING N N 18 
XNI C12 C13  SING Y N 19 
XNI C15 C9   DOUB Y N 20 
XNI C15 C14  SING Y N 21 
XNI C16 C24  DOUB Y N 22 
XNI C16 C20  SING Y N 23 
XNI C17 C19  SING N N 24 
XNI C17 O18  DOUB N N 25 
XNI C21 CL36 SING N N 26 
XNI C21 C20  DOUB Y N 27 
XNI C21 C22  SING Y N 28 
XNI C23 C24  SING Y N 29 
XNI C23 C22  DOUB Y N 30 
XNI O25 C22  SING N N 31 
XNI O25 C26  SING N N 32 
XNI C27 C32  DOUB Y N 33 
XNI C27 C26  SING N N 34 
XNI C27 C28  SING Y N 35 
XNI C30 C31  DOUB Y N 36 
XNI C30 C29  SING Y N 37 
XNI C31 C32  SING Y N 38 
XNI C29 C28  DOUB Y N 39 
XNI C14 C13  DOUB Y N 40 
XNI C1  H1   SING N N 41 
XNI C1  H1A  SING N N 42 
XNI C3  H3   SING N N 43 
XNI C3  H3A  SING N N 44 
XNI C11 H11  SING N N 45 
XNI C12 H12  SING N N 46 
XNI C15 H15  SING N N 47 
XNI C19 H19  SING N N 48 
XNI C19 H19A SING N N 49 
XNI C19 H19B SING N N 50 
XNI C23 H23  SING N N 51 
XNI C24 H24  SING N N 52 
XNI C30 H30  SING N N 53 
XNI C31 H31  SING N N 54 
XNI C32 H32  SING N N 55 
XNI C34 H34  SING N N 56 
XNI C34 H34A SING N N 57 
XNI C34 H34B SING N N 58 
XNI C35 H35  SING N N 59 
XNI C35 H35A SING N N 60 
XNI C35 H35B SING N N 61 
XNI C20 H20  SING N N 62 
XNI C26 H26  SING N N 63 
XNI C26 H26A SING N N 64 
XNI C29 H29  SING N N 65 
XNI C28 H28  SING N N 66 
XNI C14 H14  SING N N 67 
XNI C13 H13  SING N N 68 
XNI N7  HN7  SING N N 69 
# 
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 
XNI SMILES           ACDLabs              10.04 "Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C"                                                                                                                 
XNI SMILES_CANONICAL CACTVS               3.341 "CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15"                                                                                                          
XNI SMILES           CACTVS               3.341 "CC(=O)N1[CH](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15"                                                                                                            
XNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C"                                                                                                          
XNI SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)N1c2ccccc2NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C"                                                                                                               
XNI InChI            InChI                1.03  "InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1" 
XNI InChIKey         InChI                1.03  KYABFOTZZRQAMR-LJAQVGFWSA-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 
XNI "SYSTEMATIC NAME" ACDLabs              10.04 "(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one" 
XNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-6-(3-chloro-4-phenylmethoxy-phenyl)-5-ethanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzodiazepin-7-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XNI "Create component"     2008-04-13 RCSB 
XNI "Modify aromatic_flag" 2011-06-04 RCSB 
XNI "Modify descriptor"    2011-06-04 RCSB 
# 
