data_3CZ
# 
_chem_comp.id                                    3CZ 
_chem_comp.name                                  (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-30 
_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                        417.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CZ 
_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        3CZR 
_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 
3CZ O3   O3   O -1 1 N N N 64.004 -24.617 56.625 8.457  -1.136 0.839  O3   3CZ 1  
3CZ N2   N2   N 1  1 N N N 62.837 -24.781 57.047 7.860  -0.513 -0.021 N2   3CZ 2  
3CZ O4   O4   O 0  1 N N N 62.513 -25.423 58.046 8.481  0.077  -0.887 O4   3CZ 3  
3CZ C5   C5   C 0  1 Y N N 61.736 -24.183 56.327 6.381  -0.477 -0.016 C5   3CZ 4  
3CZ C12  C12  C 0  1 Y N N 60.453 -24.160 56.892 5.677  -1.151 0.966  C12  3CZ 5  
3CZ C14  C14  C 0  1 Y N N 59.441 -23.603 56.141 4.297  -1.120 0.974  C14  3CZ 6  
3CZ C13  C13  C 0  1 Y N N 62.006 -23.679 55.065 5.705  0.236  -0.989 C13  3CZ 7  
3CZ C15  C15  C 0  1 Y N N 60.993 -23.123 54.341 4.324  0.273  -0.986 C15  3CZ 8  
3CZ C6   C6   C 0  1 Y N N 59.688 -23.081 54.840 3.615  -0.409 -0.006 C6   3CZ 9  
3CZ N3   N3   N 0  1 N N N 58.686 -22.466 54.099 2.218  -0.374 -0.001 N3   3CZ 10 
3CZ C4   C4   C 0  1 N N N 57.321 -22.471 54.639 1.707  0.430  -1.118 C4   3CZ 11 
3CZ C1   C1   C 0  1 N N R 56.589 -21.191 54.233 0.182  0.295  -1.186 C1   3CZ 12 
3CZ C22  C22  C 0  1 N N N 57.116 -19.958 54.992 -0.191 -1.144 -1.544 C22  3CZ 13 
3CZ C7   C7   C 0  1 N N N 58.787 -22.345 52.630 1.708  0.117  1.286  C7   3CZ 14 
3CZ C2   C2   C 0  1 N N N 58.041 -21.095 52.195 0.183  -0.030 1.318  C2   3CZ 15 
3CZ N1   N1   N 0  1 N N N 56.683 -21.041 52.733 -0.375 0.637  0.132  N1   3CZ 16 
3CZ S1   S1   S 0  1 N N N 55.387 -21.391 51.765 -1.599 1.743  0.276  S1   3CZ 17 
3CZ O1   O1   O 0  1 N N N 55.908 -21.076 50.437 -1.528 2.249  1.602  O1   3CZ 18 
3CZ O2   O2   O 0  1 N N N 54.168 -20.841 52.383 -1.529 2.571  -0.876 O2   3CZ 19 
3CZ C3   C3   C 0  1 Y N N 55.243 -23.198 51.830 -3.118 0.858  0.162  C3   3CZ 20 
3CZ C10  C10  C 0  1 Y N N 54.305 -23.831 52.698 -3.714 0.356  1.304  C10  3CZ 21 
3CZ C17  C17  C 0  1 Y N N 54.288 -25.246 52.711 -4.906 -0.338 1.214  C17  3CZ 22 
3CZ C11  C11  C 0  1 Y N N 56.133 -23.958 51.025 -3.717 0.670  -1.070 C11  3CZ 23 
3CZ C16  C16  C 0  1 Y N N 56.079 -25.350 51.074 -4.909 -0.024 -1.160 C16  3CZ 24 
3CZ C9   C9   C 0  1 Y N N 55.160 -26.026 51.900 -5.502 -0.531 -0.018 C9   3CZ 25 
3CZ C8   C8   C 0  1 N N N 55.195 -27.582 51.947 -6.801 -1.288 -0.117 C8   3CZ 26 
3CZ C21  C21  C 0  1 N N N 54.968 -28.288 50.580 -7.874 -0.570 0.705  C21  3CZ 27 
3CZ C20  C20  C 0  1 N N N 56.612 -27.951 52.450 -7.242 -1.357 -1.580 C20  3CZ 28 
3CZ C19  C19  C 0  1 N N N 54.212 -28.103 53.012 -6.608 -2.706 0.426  C19  3CZ 29 
3CZ H12  H12  H 0  1 N N N 60.265 -24.563 57.876 6.209  -1.704 1.726  H12  3CZ 30 
3CZ H14  H14  H 0  1 N N N 58.441 -23.562 56.547 3.748  -1.647 1.740  H14  3CZ 31 
3CZ H13  H13  H 0  1 N N N 63.006 -23.726 54.660 6.257  0.766  -1.751 H13  3CZ 32 
3CZ H15  H15  H 0  1 N N N 61.202 -22.708 53.366 3.797  0.830  -1.746 H15  3CZ 33 
3CZ H4   H4   H 0  1 N N N 56.777 -23.341 54.242 1.974  1.476  -0.966 H4   3CZ 34 
3CZ H4A  H4A  H 0  1 N N N 57.368 -22.526 55.737 2.145  0.076  -2.052 H4A  3CZ 35 
3CZ H1   H1   H 0  1 N N N 55.529 -21.266 54.515 -0.213 0.975  -1.941 H1   3CZ 36 
3CZ H22  H22  H 0  1 N N N 57.242 -20.208 56.056 0.199  -1.821 -0.784 H22  3CZ 37 
3CZ H22A H22A H 0  0 N N N 58.085 -19.654 54.570 -1.276 -1.237 -1.591 H22A 3CZ 38 
3CZ H22B H22B H 0  0 N N N 56.397 -19.131 54.892 0.238  -1.400 -2.513 H22B 3CZ 39 
3CZ H7   H7   H 0  1 N N N 59.844 -22.269 52.335 2.147  -0.464 2.098  H7   3CZ 40 
3CZ H7A  H7A  H 0  1 N N N 58.348 -23.231 52.149 1.975  1.168  1.406  H7A  3CZ 41 
3CZ H2   H2   H 0  1 N N N 58.594 -20.215 52.555 -0.083 -1.087 1.303  H2   3CZ 42 
3CZ H2A  H2A  H 0  1 N N N 57.968 -21.111 51.098 -0.211 0.437  2.220  H2A  3CZ 43 
3CZ H10  H10  H 0  1 N N N 53.636 -23.255 53.319 -3.248 0.506  2.266  H10  3CZ 44 
3CZ H17  H17  H 0  1 N N N 53.588 -25.752 53.359 -5.371 -0.731 2.106  H17  3CZ 45 
3CZ H11  H11  H 0  1 N N N 56.845 -23.462 50.381 -3.255 1.066  -1.962 H11  3CZ 46 
3CZ H16  H16  H 0  1 N N N 56.759 -25.925 50.463 -5.378 -0.171 -2.122 H16  3CZ 47 
3CZ H21  H21  H 0  1 N N N 54.914 -27.533 49.781 -8.012 0.440  0.319  H21  3CZ 48 
3CZ H21A H21A H 0  0 N N N 55.803 -28.975 50.379 -8.813 -1.118 0.634  H21A 3CZ 49 
3CZ H21B H21B H 0  0 N N N 54.026 -28.855 50.612 -7.560 -0.521 1.748  H21B 3CZ 50 
3CZ H20  H20  H 0  1 N N N 57.295 -28.039 51.592 -6.478 -1.869 -2.166 H20  3CZ 51 
3CZ H20A H20A H 0  0 N N N 56.976 -27.166 53.129 -8.182 -1.905 -1.651 H20A 3CZ 52 
3CZ H20B H20B H 0  0 N N N 56.572 -28.911 52.986 -7.380 -0.348 -1.966 H20B 3CZ 53 
3CZ H19  H19  H 0  1 N N N 54.740 -28.227 53.969 -6.294 -2.656 1.468  H19  3CZ 54 
3CZ H19A H19A H 0  0 N N N 53.391 -27.382 53.137 -7.547 -3.253 0.354  H19A 3CZ 55 
3CZ H19B H19B H 0  0 N N N 53.803 -29.072 52.690 -5.844 -3.217 -0.160 H19B 3CZ 56 
# 
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 
3CZ O3  N2   SING N N 1  
3CZ N2  O4   DOUB N N 2  
3CZ N2  C5   SING N N 3  
3CZ C5  C12  DOUB Y N 4  
3CZ C5  C13  SING Y N 5  
3CZ C12 C14  SING Y N 6  
3CZ C12 H12  SING N N 7  
3CZ C14 C6   DOUB Y N 8  
3CZ C14 H14  SING N N 9  
3CZ C13 C15  DOUB Y N 10 
3CZ C13 H13  SING N N 11 
3CZ C15 C6   SING Y N 12 
3CZ C15 H15  SING N N 13 
3CZ C6  N3   SING N N 14 
3CZ N3  C4   SING N N 15 
3CZ N3  C7   SING N N 16 
3CZ C4  C1   SING N N 17 
3CZ C4  H4   SING N N 18 
3CZ C4  H4A  SING N N 19 
3CZ C1  C22  SING N N 20 
3CZ C1  N1   SING N N 21 
3CZ C1  H1   SING N N 22 
3CZ C22 H22  SING N N 23 
3CZ C22 H22A SING N N 24 
3CZ C22 H22B SING N N 25 
3CZ C7  C2   SING N N 26 
3CZ C7  H7   SING N N 27 
3CZ C7  H7A  SING N N 28 
3CZ C2  N1   SING N N 29 
3CZ C2  H2   SING N N 30 
3CZ C2  H2A  SING N N 31 
3CZ N1  S1   SING N N 32 
3CZ S1  O1   DOUB N N 33 
3CZ S1  O2   DOUB N N 34 
3CZ S1  C3   SING N N 35 
3CZ C3  C10  DOUB Y N 36 
3CZ C3  C11  SING Y N 37 
3CZ C10 C17  SING Y N 38 
3CZ C10 H10  SING N N 39 
3CZ C17 C9   DOUB Y N 40 
3CZ C17 H17  SING N N 41 
3CZ C11 C16  DOUB Y N 42 
3CZ C11 H11  SING N N 43 
3CZ C16 C9   SING Y N 44 
3CZ C16 H16  SING N N 45 
3CZ C9  C8   SING N N 46 
3CZ C8  C21  SING N N 47 
3CZ C8  C20  SING N N 48 
3CZ C8  C19  SING N N 49 
3CZ C21 H21  SING N N 50 
3CZ C21 H21A SING N N 51 
3CZ C21 H21B SING N N 52 
3CZ C20 H20  SING N N 53 
3CZ C20 H20A SING N N 54 
3CZ C20 H20B SING N N 55 
3CZ C19 H19  SING N N 56 
3CZ C19 H19A SING N N 57 
3CZ C19 H19B SING N N 58 
# 
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 
3CZ SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc(cc1)N2CC(N(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C                                                                                 
3CZ InChI            InChI                1.02b InChI=1/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1 
3CZ InChIKey         InChI                1.02b SOFGQQQVQZQJFS-MRXNPFEDBD                                                                                                                      
3CZ SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O                                                                            
3CZ SMILES           CACTVS               3.341 C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O                                                                              
3CZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-]                                                                        
3CZ SMILES           "OpenEye OEToolkits" 1.5.0 CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[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 
3CZ "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine     
3CZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2R,4S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine 
# 
