data_PZD
# 
_chem_comp.id                                    PZD 
_chem_comp.name                                  (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-16 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        386.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PZD 
_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        2K4L 
_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 
PZD C1A  C1A  C 0 1 Y N N 7.658  35.583 -8.087  -5.184 0.689  0.130  C1A  PZD 1  
PZD C2A  C2A  C 0 1 Y N N 8.153  35.210 -6.835  -5.061 -0.697 0.012  C2A  PZD 2  
PZD C3A  C3A  C 0 1 Y N N 7.519  34.209 -6.141  -3.848 -1.250 -0.364 C3A  PZD 3  
PZD C4A  C4A  C 0 1 Y N N 6.388  33.557 -6.659  -2.781 -0.392 -0.597 C4A  PZD 4  
PZD C5A  C5A  C 0 1 Y N N 5.911  33.945 -7.904  -2.866 0.972  -0.411 C5A  PZD 5  
PZD C6A  C6A  C 0 1 Y N N 6.560  34.953 -8.594  -4.102 1.528  -0.081 C6A  PZD 6  
PZD C7A  C7A  C 0 1 N N N 5.771  32.477 -5.827  -1.457 -0.874 -1.100 C7A  PZD 7  
PZD N1A  N1A  N 0 1 N N N 4.980  31.540 -6.468  -0.367 -0.443 -0.400 N1A  PZD 8  
PZD C8A  C8A  C 0 1 N N S 5.058  31.082 -7.874  -0.575 0.183  0.941  C8A  PZD 9  
PZD C10  C10  C 0 1 N N N 3.957  30.815 -5.824  0.962  -0.551 -0.663 C10  PZD 10 
PZD C11  C11  C 0 1 N N N 3.596  29.743 -6.522  1.728  -0.289 0.395  C11  PZD 11 
PZD C12  C12  C 0 1 N N N 4.224  29.799 -7.902  0.841  0.090  1.560  C12  PZD 12 
PZD O1A  O1A  O 0 1 N N N 5.951  32.420 -4.616  -1.359 -1.601 -2.070 O1A  PZD 13 
PZD C13  C13  C 0 1 Y N N 1.848  26.413 -6.608  5.347  0.446  -0.313 C13  PZD 14 
PZD C14  C14  C 0 1 Y N N 1.155  26.414 -5.368  5.978  -0.520 0.512  C14  PZD 15 
PZD C15  C15  C 0 1 Y N N 0.357  25.291 -5.016  7.380  -0.584 0.547  C15  PZD 16 
PZD C16  C16  C 0 1 Y N N 0.253  24.220 -5.856  8.114  0.280  -0.208 C16  PZD 17 
PZD C17  C17  C 0 1 Y N N 0.944  24.215 -7.096  7.495  1.230  -1.018 C17  PZD 18 
PZD C18  C18  C 0 1 Y N N 1.718  25.278 -7.462  6.139  1.321  -1.078 C18  PZD 19 
PZD C19  C19  C 0 1 Y N N 2.646  27.544 -6.957  3.947  0.517  -0.347 C19  PZD 20 
PZD C20  C20  C 0 1 Y N N 2.759  28.622 -6.124  3.201  -0.358 0.426  C20  PZD 21 
PZD C21  C21  C 0 1 Y N N 2.056  28.610 -4.874  3.839  -1.313 1.240  C21  PZD 22 
PZD C22  C22  C 0 1 Y N N 1.288  27.550 -4.515  5.193  -1.399 1.281  C22  PZD 23 
PZD O2A  O2A  O 0 1 N N N 9.166  35.906 -6.250  -6.129 -1.501 0.265  O2A  PZD 24 
PZD C23  C23  C 0 1 N N N 8.760  37.178 -5.702  -5.929 -2.909 0.124  C23  PZD 25 
PZD O3A  O3A  O 0 1 N N N 8.275  36.620 -8.712  -6.389 1.225  0.454  O3A  PZD 26 
PZD C24  C24  C 0 1 N N N 7.481  37.595 -9.400  -6.458 2.649  0.561  C24  PZD 27 
PZD C9A  C9A  C 0 1 N N N 4.498  32.118 -8.842  -0.766 1.750  0.676  C9A  PZD 28 
PZD N2A  N2A  N 0 1 N N N 4.741  33.448 -8.441  -1.735 1.744  -0.459 N2A  PZD 29 
PZD H8A  H8A  H 0 1 N N N 6.098  30.920 -8.193  -1.362 -0.280 1.536  H8A  PZD 30 
PZD H24  H24  H 0 1 N N N 8.026  37.952 -10.286 -7.474 2.944  0.824  H24  PZD 31 
PZD H24A H24A H 0 0 N N N 7.278  38.443 -8.729  -5.769 2.988  1.335  H24A PZD 32 
PZD H24B H24B H 0 0 N N N 6.530  37.139 -9.713  -6.184 3.099  -0.393 H24B PZD 33 
PZD H23  H23  H 0 1 N N N 9.519  37.938 -5.939  -5.147 -3.235 0.810  H23  PZD 34 
PZD H23A H23A H 0 0 N N N 7.795  37.474 -6.139  -6.856 -3.433 0.355  H23A PZD 35 
PZD H23B H23B H 0 0 N N N 8.657  37.091 -4.610  -5.630 -3.132 -0.900 H23B PZD 36 
PZD H3A  H3A  H 0 1 N N N 7.899  33.916 -5.174  -3.735 -2.319 -0.472 H3A  PZD 37 
PZD H6A  H6A  H 0 1 N N N 6.186  35.250 -9.563  -4.213 2.599  0.008  H6A  PZD 38 
PZD H16  H16  H 0 1 N N N -0.357 23.374 -5.576  9.193  0.228  -0.178 H16  PZD 39 
PZD H22  H22  H 0 1 N N N 0.769  27.567 -3.568  5.668  -2.137 1.910  H22  PZD 40 
PZD H15  H15  H 0 1 N N N -0.172 25.285 -4.075  7.875  -1.314 1.170  H15  PZD 41 
PZD H17  H17  H 0 1 N N N 0.857  23.364 -7.755  8.101  1.903  -1.607 H17  PZD 42 
PZD H18  H18  H 0 1 N N N 2.238  25.260 -8.409  5.672  2.062  -1.711 H18  PZD 43 
PZD H21  H21  H 0 1 N N N 2.139  29.457 -4.209  3.243  -1.988 1.836  H21  PZD 44 
PZD H19  H19  H 0 1 N N N 3.172  27.548 -7.900  3.454  1.249  -0.971 H19  PZD 45 
PZD H10  H10  H 0 1 N N N 3.519  31.097 -4.878  1.357  -0.821 -1.631 H10  PZD 46 
PZD H12  H12  H 0 1 N N N 4.828  28.908 -8.128  1.142  1.053  1.971  H12  PZD 47 
PZD H12A H12A H 0 0 N N N 3.458  29.836 -8.690  0.872  -0.681 2.330  H12A PZD 48 
PZD H9A  H9A  H 0 1 N N N 4.972  31.963 -9.823  -1.191 2.245  1.549  H9A  PZD 49 
PZD HN2A HN2A H 0 0 N N N 4.056  33.618 -7.733  -1.562 2.294  -1.239 HN2A PZD 50 
PZD H9AA H9AA H 0 0 N N N 3.407  31.980 -8.873  0.175  2.215  0.384  H9AA PZD 51 
# 
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 
PZD O3A  C1A  SING Y N 1  
PZD C6A  C1A  DOUB N N 2  
PZD C1A  C2A  SING Y N 3  
PZD C2A  O2A  SING N N 4  
PZD C2A  C3A  DOUB Y N 5  
PZD C4A  C3A  SING N N 6  
PZD C3A  H3A  SING Y N 7  
PZD C5A  C4A  DOUB Y N 8  
PZD C4A  C7A  SING Y N 9  
PZD C6A  C5A  SING N N 10 
PZD N2A  C5A  SING N N 11 
PZD H6A  C6A  SING N N 12 
PZD N1A  C7A  SING N N 13 
PZD C7A  O1A  DOUB N N 14 
PZD C8A  N1A  SING N N 15 
PZD N1A  C10  SING N N 16 
PZD C9A  C8A  SING N N 17 
PZD H8A  C8A  SING N N 18 
PZD C12  C8A  SING Y N 19 
PZD C11  C10  DOUB Y N 20 
PZD C10  H10  SING Y N 21 
PZD C12  C11  SING N N 22 
PZD C11  C20  SING Y N 23 
PZD H12A C12  SING N N 24 
PZD H12  C12  SING Y N 25 
PZD C18  C13  DOUB Y N 26 
PZD C19  C13  SING Y N 27 
PZD C13  C14  SING Y N 28 
PZD C14  C15  DOUB Y N 29 
PZD C14  C22  SING Y N 30 
PZD C16  C15  SING Y N 31 
PZD C15  H15  SING N N 32 
PZD C17  C16  DOUB N N 33 
PZD C16  H16  SING N N 34 
PZD H17  C17  SING N N 35 
PZD C18  C17  SING N N 36 
PZD H18  C18  SING N N 37 
PZD H19  C19  SING N N 38 
PZD C19  C20  DOUB N N 39 
PZD C20  C21  SING N N 40 
PZD C21  C22  DOUB N N 41 
PZD C21  H21  SING N N 42 
PZD C22  H22  SING N N 43 
PZD O2A  C23  SING N N 44 
PZD H23B C23  SING N N 45 
PZD C23  H23  SING N N 46 
PZD C23  H23A SING N N 47 
PZD C24  O3A  SING N N 48 
PZD H24A C24  SING N N 49 
PZD C24  H24  SING N N 50 
PZD C24  H24B SING N N 51 
PZD H9A  C9A  SING N N 52 
PZD C9A  N2A  SING N N 53 
PZD C9A  H9AA SING N N 54 
PZD HN2A N2A  SING N N 55 
# 
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 
PZD SMILES           ACDLabs              10.04 O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5                                                                                                              
PZD InChI            InChI                1.02b InChI=1/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1 
PZD InChIKey         InChI                1.02b QCHVNYAXOGUSSL-IBGZPJMEBZ                                                                                                                                      
PZD SMILES_CANONICAL CACTVS               3.341 COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4                                                                                                             
PZD SMILES           CACTVS               3.341 COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4                                                                                                               
PZD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4                                                                                                             
PZD SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4                                                                                                                  
# 
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 
PZD "SYSTEMATIC NAME" ACDLabs              10.04 (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 
PZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6aS)-2,3-dimethoxy-8-naphthalen-2-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one        
# 
