data_DIZ
# 
_chem_comp.id                                    DIZ 
_chem_comp.name                                  "(4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H15 Cl2 I N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DI-CHLORO-BENZO-DIAZEPINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        581.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DIZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1T4E 
_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 
DIZ CL1 CL1 CL 0 0 N N N 46.990 12.507 23.963 -5.487 -3.738 -1.031 CL1 DIZ 1  
DIZ C1  C1  C  0 1 Y N N 46.459 13.078 25.479 -4.693 -2.194 -1.059 C1  DIZ 2  
DIZ C2  C2  C  0 1 Y N N 45.473 14.089 25.525 -4.279 -1.651 -2.262 C2  DIZ 3  
DIZ C3  C3  C  0 1 Y N N 44.995 14.553 26.771 -3.647 -0.422 -2.284 C3  DIZ 4  
DIZ C4  C4  C  0 1 Y N N 45.507 14.004 28.010 -3.428 0.264  -1.104 C4  DIZ 5  
DIZ C5  C5  C  0 1 Y N N 46.522 12.992 27.934 -3.837 -0.281 0.099  C5  DIZ 6  
DIZ C6  C6  C  0 1 Y N N 46.993 12.532 26.669 -4.474 -1.508 0.121  C6  DIZ 7  
DIZ C7  C7  C  0 1 N N S 44.960 14.431 29.387 -2.738 1.603  -1.129 C7  DIZ 8  
DIZ C8  C8  C  0 1 N N N 44.482 15.900 29.479 -3.647 2.647  -0.532 C8  DIZ 9  
DIZ O1  O1  O  0 1 N N N 45.128 16.883 29.170 -3.297 3.266  0.445  O1  DIZ 10 
DIZ O2  O2  O  0 1 N N N 43.224 16.042 29.950 -4.845 2.889  -1.086 O2  DIZ 11 
DIZ N1  N1  N  0 1 N N N 43.871 13.399 29.794 -1.501 1.530  -0.348 N1  DIZ 12 
DIZ C9  C9  C  0 1 N N N 44.037 12.771 31.037 -0.329 1.570  -0.980 C9  DIZ 13 
DIZ O3  O3  O  0 1 N N N 44.998 13.033 31.782 -0.342 1.683  -2.191 O3  DIZ 14 
DIZ C10 C10 C  0 1 Y N N 43.086 11.753 31.524 0.977  1.493  -0.315 C10 DIZ 15 
DIZ C11 C11 C  0 1 Y N N 43.671 10.672 32.209 1.979  0.730  -0.939 C11 DIZ 16 
DIZ C12 C12 C  0 1 Y N N 42.884 9.636  32.703 3.222  0.606  -0.365 C12 DIZ 17 
DIZ I1  I1  I  0 1 N N N 43.831 8.120  33.679 4.702  -0.536 -1.310 I1  DIZ 18 
DIZ C13 C13 C  0 1 Y N N 41.486 9.633  32.527 3.496  1.235  0.840  C13 DIZ 19 
DIZ C14 C14 C  0 1 Y N N 40.878 10.720 31.834 2.526  1.988  1.463  C14 DIZ 20 
DIZ C15 C15 C  0 1 Y N N 41.675 11.792 31.325 1.258  2.128  0.894  C15 DIZ 21 
DIZ N2  N2  N  0 1 N N N 40.986 12.802 30.650 0.339  2.905  1.578  N2  DIZ 22 
DIZ C16 C16 C  0 1 N N N 41.375 13.473 29.512 -0.951 2.623  1.732  C16 DIZ 23 
DIZ O4  O4  O  0 1 N N N 40.624 14.335 29.051 -1.641 3.367  2.396  O4  DIZ 24 
DIZ C17 C17 C  0 1 N N S 42.739 13.151 28.806 -1.580 1.408  1.108  C17 DIZ 25 
DIZ C18 C18 C  0 1 Y N N 42.714 11.792 28.013 -0.843 0.170  1.552  C18 DIZ 26 
DIZ C19 C19 C  0 1 Y N N 43.911 11.091 27.724 -0.306 0.105  2.824  C19 DIZ 27 
DIZ C20 C20 C  0 1 Y N N 43.944 9.900  26.994 0.370  -1.029 3.232  C20 DIZ 28 
DIZ C21 C21 C  0 1 Y N N 42.766 9.364  26.518 0.509  -2.100 2.366  C21 DIZ 29 
DIZ CL2 CL2 CL 0 0 N N N 42.851 7.955  25.617 1.357  -3.525 2.878  CL2 DIZ 30 
DIZ C22 C22 C  0 1 Y N N 41.529 9.989  26.772 -0.029 -2.034 1.093  C22 DIZ 31 
DIZ C23 C23 C  0 1 Y N N 41.502 11.204 27.521 -0.709 -0.901 0.688  C23 DIZ 32 
DIZ H2  H2  H  0 1 N N N 45.085 14.507 24.608 -4.451 -2.187 -3.185 H2  DIZ 33 
DIZ H3  H3  H  0 1 N N N 44.240 15.325 26.800 -3.323 0.002  -3.223 H3  DIZ 34 
DIZ H5  H5  H  0 1 N N N 46.932 12.576 28.842 -3.665 0.255  1.020  H5  DIZ 35 
DIZ H6  H6  H  0 1 N N N 47.755 11.769 26.620 -4.797 -1.931 1.061  H6  DIZ 36 
DIZ H7  H7  H  0 1 N N N 45.788 14.420 30.111 -2.503 1.872  -2.158 H7  DIZ 37 
DIZ HO2 HO2 H  0 1 N N N 42.998 16.964 29.978 -5.428 3.559  -0.704 HO2 DIZ 38 
DIZ H11 H11 H  0 1 N N N 44.741 10.646 32.353 1.770  0.239  -1.878 H11 DIZ 39 
DIZ H13 H13 H  0 1 N N N 40.886 8.821  32.910 4.472  1.135  1.290  H13 DIZ 40 
DIZ H14 H14 H  0 1 N N N 39.807 10.734 31.692 2.749  2.475  2.401  H14 DIZ 41 
DIZ HN2 HN2 H  0 1 N N N 40.105 13.070 31.040 0.664  3.726  1.980  HN2 DIZ 42 
DIZ H17 H17 H  0 1 N N N 42.937 13.844 27.975 -2.624 1.340  1.412  H17 DIZ 43 
DIZ H19 H19 H  0 1 N N N 44.844 11.497 28.086 -0.415 0.941  3.499  H19 DIZ 44 
DIZ H20 H20 H  0 1 N N N 44.884 9.403  26.804 0.790  -1.080 4.225  H20 DIZ 45 
DIZ H22 H22 H  0 1 N N N 40.612 9.554  26.404 0.080  -2.869 0.417  H22 DIZ 46 
DIZ H23 H23 H  0 1 N N N 40.557 11.687 27.720 -1.129 -0.849 -0.305 H23 DIZ 47 
# 
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 
DIZ CL1 C1  SING N N 1  
DIZ C1  C2  DOUB Y N 2  
DIZ C1  C6  SING Y N 3  
DIZ C2  C3  SING Y N 4  
DIZ C2  H2  SING N N 5  
DIZ C3  C4  DOUB Y N 6  
DIZ C3  H3  SING N N 7  
DIZ C4  C5  SING Y N 8  
DIZ C4  C7  SING N N 9  
DIZ C5  C6  DOUB Y N 10 
DIZ C5  H5  SING N N 11 
DIZ C6  H6  SING N N 12 
DIZ C7  C8  SING N N 13 
DIZ C7  N1  SING N N 14 
DIZ C7  H7  SING N N 15 
DIZ C8  O1  DOUB N N 16 
DIZ C8  O2  SING N N 17 
DIZ O2  HO2 SING N N 18 
DIZ N1  C9  SING N N 19 
DIZ N1  C17 SING N N 20 
DIZ C9  O3  DOUB N N 21 
DIZ C9  C10 SING N N 22 
DIZ C10 C11 SING Y N 23 
DIZ C10 C15 DOUB Y N 24 
DIZ C11 C12 DOUB Y N 25 
DIZ C11 H11 SING N N 26 
DIZ C12 I1  SING N N 27 
DIZ C12 C13 SING Y N 28 
DIZ C13 C14 DOUB Y N 29 
DIZ C13 H13 SING N N 30 
DIZ C14 C15 SING Y N 31 
DIZ C14 H14 SING N N 32 
DIZ C15 N2  SING N N 33 
DIZ N2  C16 SING N N 34 
DIZ N2  HN2 SING N N 35 
DIZ C16 O4  DOUB N N 36 
DIZ C16 C17 SING N N 37 
DIZ C17 C18 SING N N 38 
DIZ C17 H17 SING N N 39 
DIZ C18 C19 SING Y N 40 
DIZ C18 C23 DOUB Y N 41 
DIZ C19 C20 DOUB Y N 42 
DIZ C19 H19 SING N N 43 
DIZ C20 C21 SING Y N 44 
DIZ C20 H20 SING N N 45 
DIZ C21 CL2 SING N N 46 
DIZ C21 C22 DOUB Y N 47 
DIZ C22 C23 SING Y N 48 
DIZ C22 H22 SING N N 49 
DIZ C23 H23 SING N N 50 
# 
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 
DIZ SMILES           ACDLabs              10.04 Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2                                                                                                                         
DIZ InChI            InChI                1.02b InChI=1/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1/f/h27,31H 
DIZ InChIKey         InChI                1.02b HQEQUYKKMMKSSX-MPDJFGKRDT                                                                                                                                                           
DIZ SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4                                                                                                                
DIZ SMILES           CACTVS               3.341 OC(=O)[CH](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4                                                                                                                   
DIZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@H]2C(=O)Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(=O)O)I)Cl                                                                                                                
DIZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc(cc4)Cl)C(=O)O)I)Cl                                                                                                                         
# 
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 
DIZ "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid" 
DIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]ethanoic acid"      
# 
