data_0YU
# 
_chem_comp.id                                    0YU 
_chem_comp.name                                  "N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H21 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-09-18 
_chem_comp.pdbx_modified_date                    2012-12-14 
_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                        495.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0YU 
_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        4H2J 
_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 
0YU NAU NAU N 0  1 Y N N 6.325 51.623 28.486 -9.917  1.706  0.361  NAU 0YU 1  
0YU CAQ CAQ C 0  1 Y N N 6.328 52.937 29.099 -11.203 1.264  0.199  CAQ 0YU 2  
0YU CAS CAS C 0  1 Y N N 4.915 53.065 29.617 -11.134 -0.044 -0.120 CAS 0YU 3  
0YU NAY NAY N 0  1 Y N N 4.184 51.912 29.055 -9.845  -0.403 -0.155 NAY 0YU 4  
0YU CBC CBC C 0  1 Y N N 5.074 51.125 28.461 -9.097  0.641  0.126  CBC 0YU 5  
0YU CBG CBG C 0  1 Y N N 4.844 49.951 27.900 -7.620  0.655  0.187  CBG 0YU 6  
0YU CAL CAL C 0  1 Y N N 4.198 49.704 26.700 -6.945  1.833  0.514  CAL 0YU 7  
0YU CAH CAH C 0  1 Y N N 4.111 48.386 26.217 -5.568  1.844  0.570  CAH 0YU 8  
0YU CAK CAK C 0  1 Y N N 5.382 48.894 28.588 -6.897  -0.510 -0.077 CAK 0YU 9  
0YU CAG CAG C 0  1 Y N N 5.315 47.630 28.097 -5.521  -0.493 -0.019 CAG 0YU 10 
0YU CBE CBE C 0  1 Y N N 4.715 47.337 26.902 -4.851  0.683  0.301  CBE 0YU 11 
0YU NAW NAW N 0  1 N N N 4.692 46.075 26.552 -3.456  0.697  0.358  NAW 0YU 12 
0YU CBA CBA C 0  1 N N N 5.769 45.373 26.877 -2.740  -0.096 -0.463 CBA 0YU 13 
0YU OAB OAB O 0  1 N N N 6.642 45.850 27.529 -3.303  -0.753 -1.316 OAB 0YU 14 
0YU CBI CBI C 0  1 Y N N 5.767 43.997 26.727 -1.268  -0.167 -0.326 CBI 0YU 15 
0YU CBJ CBJ C 0  1 Y N N 6.909 43.278 26.534 -0.643  -1.401 -0.140 CBJ 0YU 16 
0YU CAO CAO C 0  1 Y N N 6.938 41.882 26.421 0.728   -1.467 -0.018 CAO 0YU 17 
0YU NBK NBK N 1  1 N N N 7.966 43.968 26.391 -1.452  -2.638 -0.073 NBK 0YU 18 
0YU OAD OAD O 0  1 N N N 8.941 43.509 26.649 -0.902  -3.724 -0.030 OAD 0YU 19 
0YU OAC OAC O -1 1 N N N 7.897 44.653 26.027 -2.668  -2.570 -0.061 OAC 0YU 20 
0YU CAN CAN C 0  1 Y N N 4.622 43.277 26.869 -0.505  1.000  -0.389 CAN 0YU 21 
0YU CAM CAM C 0  1 Y N N 4.621 41.885 26.784 0.866   0.935  -0.262 CAM 0YU 22 
0YU CBH CBH C 0  1 Y N N 5.757 41.173 26.568 1.492   -0.300 -0.080 CBH 0YU 23 
0YU CAZ CAZ C 0  1 N N N 5.675 39.784 26.485 2.964   -0.370 0.052  CAZ 0YU 24 
0YU OAA OAA O 0  1 N N N 6.455 39.087 27.098 3.508   -1.445 0.215  OAA 0YU 25 
0YU NAV NAV N 0  1 N N N 4.664 39.319 25.739 3.701   0.756  -0.008 NAV 0YU 26 
0YU CBD CBD C 0  1 Y N N 4.396 38.035 25.712 5.093   0.681  0.019  CBD 0YU 27 
0YU CAF CAF C 0  1 Y N N 5.334 37.091 26.084 5.851   1.564  -0.744 CAF 0YU 28 
0YU CAJ CAJ C 0  1 Y N N 5.034 35.739 26.052 7.226   1.491  -0.719 CAJ 0YU 29 
0YU CAE CAE C 0  1 Y N N 3.129 37.613 25.359 5.722   -0.273 0.812  CAE 0YU 30 
0YU CAI CAI C 0  1 Y N N 2.818 36.252 25.339 7.097   -0.350 0.840  CAI 0YU 31 
0YU CBF CBF C 0  1 Y N N 3.768 35.322 25.685 7.860   0.531  0.072  CBF 0YU 32 
0YU CBB CBB C 0  1 N N N 3.512 34.024 25.683 9.336   0.451  0.100  CBB 0YU 33 
0YU NAX NAX N 0  1 N N N 2.268 33.535 25.661 9.979   -0.413 0.815  NAX 0YU 34 
0YU CAR CAR C 0  1 N N N 2.320 32.090 25.639 11.427  -0.243 0.632  CAR 0YU 35 
0YU CAP CAP C 0  1 N N N 3.688 31.919 25.067 11.545  0.927  -0.364 CAP 0YU 36 
0YU NAT NAT N 0  1 N N N 4.414 33.043 25.667 10.142  1.283  -0.636 NAT 0YU 37 
0YU H1  H1  H 0  1 N N N 7.135 51.154 28.133 -9.641  2.606  0.593  H1  0YU 38 
0YU H2  H2  H 0  1 N N N 7.139 53.647 29.168 -12.103 1.852  0.307  H2  0YU 39 
0YU H3  H3  H 0  1 N N N 4.522 53.837 30.262 -11.976 -0.692 -0.314 H3  0YU 40 
0YU H5  H5  H 0  1 N N N 3.764 50.518 26.139 -7.501  2.735  0.722  H5  0YU 41 
0YU H6  H6  H 0  1 N N N 3.569 48.186 25.304 -5.046  2.754  0.822  H6  0YU 42 
0YU H7  H7  H 0  1 N N N 5.867 49.070 29.537 -7.417  -1.423 -0.325 H7  0YU 43 
0YU H8  H8  H 0  1 N N N 5.751 46.826 28.671 -4.961  -1.394 -0.222 H8  0YU 44 
0YU H9  H9  H 0  1 N N N 3.915 45.668 26.072 -3.002  1.277  0.989  H9  0YU 45 
0YU H10 H10 H 0  1 N N N 7.866 41.367 26.222 1.212   -2.421 0.127  H10 0YU 46 
0YU H11 H11 H 0  1 N N N 3.692 43.795 27.052 -0.988  1.954  -0.538 H11 0YU 47 
0YU H12 H12 H 0  1 N N N 3.686 41.356 26.894 1.457   1.837  -0.311 H12 0YU 48 
0YU H13 H13 H 0  1 N N N 4.111 39.954 25.200 3.263   1.620  -0.070 H13 0YU 49 
0YU H14 H14 H 0  1 N N N 6.314 37.412 26.404 5.361   2.306  -1.355 H14 0YU 50 
0YU H15 H15 H 0  1 N N N 5.788 35.012 26.313 7.814   2.177  -1.312 H15 0YU 51 
0YU H16 H16 H 0  1 N N N 2.375 38.340 25.097 5.131   -0.954 1.407  H16 0YU 52 
0YU H17 H17 H 0  1 N N N 1.828 35.930 25.051 7.584   -1.091 1.456  H17 0YU 53 
0YU H21 H21 H 0  1 N N N 1.544 31.658 24.990 11.905  0.011  1.578  H21 0YU 54 
0YU H22 H22 H 0  1 N N N 2.237 31.658 26.647 11.868  -1.149 0.215  H22 0YU 55 
0YU H23 H23 H 0  1 N N N 4.128 30.955 25.364 12.077  1.765  0.087  H23 0YU 56 
0YU H24 H24 H 0  1 N N N 3.674 31.993 23.970 12.040  0.604  -1.280 H24 0YU 57 
0YU H25 H25 H 0  1 N N N 5.361 33.068 25.988 9.839   1.988  -1.228 H25 0YU 58 
# 
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 
0YU CAP CAR SING N N 1  
0YU CAP NAT SING N N 2  
0YU CAI CAE DOUB Y N 3  
0YU CAI CBF SING Y N 4  
0YU CAE CBD SING Y N 5  
0YU CAR NAX SING N N 6  
0YU NAX CBB DOUB N N 7  
0YU NAT CBB SING N N 8  
0YU CBB CBF SING N N 9  
0YU CBF CAJ DOUB Y N 10 
0YU CBD NAV SING N N 11 
0YU CBD CAF DOUB Y N 12 
0YU NAV CAZ SING N N 13 
0YU OAC NBK SING N N 14 
0YU CAJ CAF SING Y N 15 
0YU CAH CAL DOUB Y N 16 
0YU CAH CBE SING Y N 17 
0YU NBK CBJ SING N N 18 
0YU NBK OAD DOUB N N 19 
0YU CAO CBJ DOUB Y N 20 
0YU CAO CBH SING Y N 21 
0YU CAZ CBH SING N N 22 
0YU CAZ OAA DOUB N N 23 
0YU CBJ CBI SING Y N 24 
0YU NAW CBA SING N N 25 
0YU NAW CBE SING N N 26 
0YU CBH CAM DOUB Y N 27 
0YU CAL CBG SING Y N 28 
0YU CBI CAN DOUB Y N 29 
0YU CBI CBA SING N N 30 
0YU CAM CAN SING Y N 31 
0YU CBA OAB DOUB N N 32 
0YU CBE CAG DOUB Y N 33 
0YU CBG CBC SING N N 34 
0YU CBG CAK DOUB Y N 35 
0YU CAG CAK SING Y N 36 
0YU CBC NAU SING Y N 37 
0YU CBC NAY DOUB Y N 38 
0YU NAU CAQ SING Y N 39 
0YU NAY CAS SING Y N 40 
0YU CAQ CAS DOUB Y N 41 
0YU NAU H1  SING N N 42 
0YU CAQ H2  SING N N 43 
0YU CAS H3  SING N N 44 
0YU CAL H5  SING N N 45 
0YU CAH H6  SING N N 46 
0YU CAK H7  SING N N 47 
0YU CAG H8  SING N N 48 
0YU NAW H9  SING N N 49 
0YU CAO H10 SING N N 50 
0YU CAN H11 SING N N 51 
0YU CAM H12 SING N N 52 
0YU NAV H13 SING N N 53 
0YU CAF H14 SING N N 54 
0YU CAJ H15 SING N N 55 
0YU CAE H16 SING N N 56 
0YU CAI H17 SING N N 57 
0YU CAR H21 SING N N 58 
0YU CAR H22 SING N N 59 
0YU CAP H23 SING N N 60 
0YU CAP H24 SING N N 61 
0YU NAT H25 SING N N 62 
# 
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 
0YU SMILES           ACDLabs              12.01 "[O-][N+](=O)c3c(C(=O)Nc2ccc(c1nccn1)cc2)ccc(c3)C(=O)Nc5ccc(C4=NCCN4)cc5"                                                                                                                             
0YU InChI            InChI                1.03  "InChI=1S/C26H21N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,13-15H,11-12H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)" 
0YU InChIKey         InChI                1.03  OPTOKWNMZJTIEO-UHFFFAOYSA-N                                                                                                                                                                           
0YU SMILES_CANONICAL CACTVS               3.370 "[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5"                                                                                                                            
0YU SMILES           CACTVS               3.370 "[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5"                                                                                                                            
0YU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5"                                                                                                                            
0YU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5"                                                                                                                            
# 
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 
0YU "SYSTEMATIC NAME" ACDLabs              12.01 "N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide" 
0YU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N1-[4-(1H-imidazol-2-yl)phenyl]-2-nitro-benzene-1,4-dicarboxamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0YU "Create component" 2012-09-18 RCSB 
0YU "Initial release"  2012-12-14 RCSB 
# 
