data_0M2
# 
_chem_comp.id                                    0M2 
_chem_comp.name                                  "(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-16 
_chem_comp.pdbx_modified_date                    2013-02-08 
_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                        292.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0M2 
_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        4GJ9 
_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 
0M2 C1  C1  C 0 1 N N N 11.723 20.464 54.339 -0.351 0.322  -0.591 C1  0M2 1  
0M2 C2  C2  C 0 1 N N N 12.926 20.583 53.726 0.074  -0.947 -0.552 C2  0M2 2  
0M2 C3  C3  C 0 1 Y N N 10.993 19.215 54.828 0.397  1.523  -0.167 C3  0M2 3  
0M2 C4  C4  C 0 1 N N N 11.069 21.816 54.429 -1.761 0.349  -1.147 C4  0M2 4  
0M2 C5  C5  C 0 1 Y N N 13.976 19.486 53.572 1.388  -1.431 -0.081 C5  0M2 5  
0M2 C6  C6  C 0 1 N N N 13.216 22.040 53.412 -1.025 -1.849 -1.079 C6  0M2 6  
0M2 C7  C7  C 0 1 Y N N 11.355 17.890 54.434 1.776  1.619  -0.374 C7  0M2 7  
0M2 C8  C8  C 0 1 Y N N 9.843  19.378 55.634 -0.286 2.575  0.444  C8  0M2 8  
0M2 N9  N9  N 0 1 N N N 12.167 22.782 54.169 -2.261 -1.040 -1.028 N9  0M2 9  
0M2 C10 C10 C 0 1 Y N N 13.666 18.095 53.639 2.550  -0.685 -0.308 C10 0M2 10 
0M2 C11 C11 C 0 1 Y N N 15.345 19.867 53.631 1.470  -2.655 0.584  C11 0M2 11 
0M2 N12 N12 N 0 1 N N N 12.403 17.590 53.608 2.488  0.562  -0.949 N12 0M2 12 
0M2 C13 C13 C 0 1 Y N N 10.577 16.775 54.838 2.451  2.766  0.015  C13 0M2 13 
0M2 C14 C14 C 0 1 Y N N 9.093  18.263 56.040 0.401  3.709  0.833  C14 0M2 14 
0M2 C15 C15 C 0 1 N N N 11.792 24.151 53.707 -2.963 -1.231 0.248  C15 0M2 15 
0M2 C16 C16 C 0 1 Y N N 14.700 17.143 53.616 3.775  -1.178 0.115  C16 0M2 16 
0M2 C17 C17 C 0 1 Y N N 16.373 18.909 53.634 2.698  -3.130 1.004  C17 0M2 17 
0M2 C18 C18 C 0 1 Y N N 9.486  16.962 55.688 1.763  3.806  0.617  C18 0M2 18 
0M2 C19 C19 C 0 1 N N R 11.264 25.132 54.778 -4.347 -0.584 0.171  C19 0M2 19 
0M2 C20 C20 C 0 1 Y N N 16.045 17.543 53.614 3.846  -2.396 0.768  C20 0M2 20 
0M2 C21 C21 C 0 1 N N N 12.216 25.215 55.967 -5.078 -0.783 1.500  C21 0M2 21 
0M2 O22 O22 O 0 1 N N N 11.198 26.428 54.171 -4.205 0.814  -0.090 O22 0M2 22 
0M2 H1  H1  H 0 1 N N N 10.641 21.975 55.430 -2.384 1.025  -0.561 H1  0M2 23 
0M2 H2  H2  H 0 1 N N N 10.277 21.915 53.672 -1.749 0.658  -2.192 H2  0M2 24 
0M2 H3  H3  H 0 1 N N N 14.222 22.323 53.756 -0.813 -2.141 -2.107 H3  0M2 25 
0M2 H4  H4  H 0 1 N N N 13.131 22.233 52.332 -1.123 -2.732 -0.447 H4  0M2 26 
0M2 H5  H5  H 0 1 N N N 9.539  20.368 55.940 -1.351 2.503  0.613  H5  0M2 27 
0M2 H7  H7  H 0 1 N N N 15.600 20.916 53.674 0.576  -3.230 0.769  H7  0M2 28 
0M2 H8  H8  H 0 1 N N N 12.218 16.916 52.893 2.941  0.690  -1.798 H8  0M2 29 
0M2 H9  H9  H 0 1 N N N 10.828 15.784 54.489 3.515  2.848  -0.151 H9  0M2 30 
0M2 H10 H10 H 0 1 N N N 8.201  18.408 56.631 -0.128 4.523  1.307  H10 0M2 31 
0M2 H11 H11 H 0 1 N N N 12.685 24.605 53.253 -3.071 -2.297 0.447  H11 0M2 32 
0M2 H12 H12 H 0 1 N N N 11.008 24.040 52.943 -2.389 -0.767 1.051  H12 0M2 33 
0M2 H13 H13 H 0 1 N N N 14.456 16.091 53.600 4.675  -0.610 -0.066 H13 0M2 34 
0M2 H14 H14 H 0 1 N N N 17.407 19.220 53.652 2.761  -4.077 1.519  H14 0M2 35 
0M2 H15 H15 H 0 1 N N N 8.946  16.110 56.073 2.293  4.697  0.920  H15 0M2 36 
0M2 H16 H16 H 0 1 N N N 10.271 24.804 55.119 -4.920 -1.047 -0.632 H16 0M2 37 
0M2 H17 H17 H 0 1 N N N 16.829 16.800 53.597 4.802  -2.775 1.096  H17 0M2 38 
0M2 H18 H18 H 0 1 N N N 11.814 25.919 56.711 -6.064 -0.322 1.445  H18 0M2 39 
0M2 H19 H19 H 0 1 N N N 12.320 24.220 56.423 -5.186 -1.849 1.699  H19 0M2 40 
0M2 H20 H20 H 0 1 N N N 13.201 25.566 55.624 -4.505 -0.319 2.303  H20 0M2 41 
0M2 H21 H21 H 0 1 N N N 10.876 27.059 54.804 -5.045 1.290  -0.152 H21 0M2 42 
# 
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 
0M2 C6  C2  SING N N 1  
0M2 C6  N9  SING N N 2  
0M2 C5  C11 DOUB Y N 3  
0M2 C5  C10 SING Y N 4  
0M2 C5  C2  SING N N 5  
0M2 N12 C10 SING N N 6  
0M2 N12 C7  SING N N 7  
0M2 C20 C16 SING Y N 8  
0M2 C20 C17 DOUB Y N 9  
0M2 C16 C10 DOUB Y N 10 
0M2 C11 C17 SING Y N 11 
0M2 C15 N9  SING N N 12 
0M2 C15 C19 SING N N 13 
0M2 C2  C1  DOUB N N 14 
0M2 N9  C4  SING N N 15 
0M2 O22 C19 SING N N 16 
0M2 C1  C4  SING N N 17 
0M2 C1  C3  SING N N 18 
0M2 C7  C3  DOUB Y N 19 
0M2 C7  C13 SING Y N 20 
0M2 C19 C21 SING N N 21 
0M2 C3  C8  SING Y N 22 
0M2 C13 C18 DOUB Y N 23 
0M2 C8  C14 DOUB Y N 24 
0M2 C18 C14 SING Y N 25 
0M2 C4  H1  SING N N 26 
0M2 C4  H2  SING N N 27 
0M2 C6  H3  SING N N 28 
0M2 C6  H4  SING N N 29 
0M2 C8  H5  SING N N 30 
0M2 C11 H7  SING N N 31 
0M2 N12 H8  SING N N 32 
0M2 C13 H9  SING N N 33 
0M2 C14 H10 SING N N 34 
0M2 C15 H11 SING N N 35 
0M2 C15 H12 SING N N 36 
0M2 C16 H13 SING N N 37 
0M2 C17 H14 SING N N 38 
0M2 C18 H15 SING N N 39 
0M2 C19 H16 SING N N 40 
0M2 C20 H17 SING N N 41 
0M2 C21 H18 SING N N 42 
0M2 C21 H19 SING N N 43 
0M2 C21 H20 SING N N 44 
0M2 O22 H21 SING N N 45 
# 
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 
0M2 SMILES           ACDLabs              12.01 "OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4"                                                                                          
0M2 InChI            InChI                1.03  "InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1" 
0M2 InChIKey         InChI                1.03  KUHCFTHIRUPZQC-CYBMUJFWSA-N                                                                                                      
0M2 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24"                                                                                       
0M2 SMILES           CACTVS               3.370 "C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24"                                                                                         
0M2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O"                                                                                        
0M2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O"                                                                                            
# 
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 
0M2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0M2 "Create component" 2012-08-16 RCSB 
0M2 "Initial release"  2013-02-08 RCSB 
# 
