data_D42
# 
_chem_comp.id                                    D42 
_chem_comp.name                                  1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DPH-042562 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-28 
_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                        437.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D42 
_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        2B52 
_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 
D42 C1   C1   C 0 1 N N N 75.619 64.732 14.806 4.230  2.980  0.622  C1   D42 1  
D42 C2   C2   C 0 1 N N N 76.304 63.415 15.133 4.435  1.557  1.143  C2   D42 2  
D42 N3   N3   N 0 1 N N N 77.772 63.574 15.249 4.127  0.593  0.079  N3   D42 3  
D42 C4   C4   C 0 1 N N N 78.391 64.157 14.039 5.066  0.856  -1.019 C4   D42 4  
D42 C5   C5   C 0 1 N N N 77.706 65.464 13.624 4.861  2.280  -1.540 C5   D42 5  
D42 N6   N6   N 0 1 N N N 76.220 65.362 13.607 5.169  3.243  -0.476 N6   D42 6  
D42 C15  C15  C 0 1 N N N 75.437 66.504 13.131 4.839  4.574  -1.004 C15  D42 7  
D42 N19  N19  N 0 1 N N N 78.426 62.635 16.235 4.434  -0.644 0.570  N19  D42 8  
D42 C20  C20  C 0 1 N N N 78.665 61.339 16.007 3.497  -1.612 0.591  C20  D42 9  
D42 N21  N21  N 0 1 N N N 79.494 60.999 15.019 2.288  -1.392 0.037  N21  D42 10 
D42 C22  C22  C 0 1 Y N N 80.079 59.727 14.795 1.363  -2.429 -0.049 C22  D42 11 
D42 C23  C23  C 0 1 Y N N 79.803 58.500 15.577 1.798  -3.749 -0.122 C23  D42 12 
D42 C24  C24  C 0 1 Y N N 80.527 57.271 15.203 0.884  -4.778 -0.207 C24  D42 13 
D42 C25  C25  C 0 1 Y N N 81.499 57.274 14.091 -0.476 -4.512 -0.221 C25  D42 14 
D42 C26  C26  C 0 1 Y N N 81.749 58.508 13.340 -0.933 -3.203 -0.148 C26  D42 15 
D42 C27  C27  C 0 1 Y N N 81.038 59.746 13.675 -0.009 -2.147 -0.056 C27  D42 16 
D42 C31  C31  C 0 1 Y N N 82.544 58.835 12.175 -2.305 -2.637 -0.143 C31  D42 17 
D42 C32  C32  C 0 1 Y N N 82.316 60.216 11.807 -2.180 -1.179 -0.049 C32  D42 18 
D42 C33  C33  C 0 1 N N N 81.372 60.813 12.742 -0.747 -0.870 0.002  C33  D42 19 
D42 N34  N34  N 0 1 Y N N 83.400 58.154 11.283 -3.584 -2.917 -0.189 N34  D42 20 
D42 N35  N35  N 0 1 Y N N 83.704 59.264 10.296 -4.327 -1.734 -0.130 N35  D42 21 
D42 C36  C36  C 0 1 Y N N 83.055 60.484 10.585 -3.476 -0.670 -0.045 C36  D42 22 
D42 C37  C37  C 0 1 Y N N 83.083 61.580 9.625  -3.855 0.745  0.036  C37  D42 23 
D42 S38  S38  S 0 1 Y N N 81.696 62.739 9.452  -3.149 2.064  1.013  S38  D42 24 
D42 C39  C39  C 0 1 Y N N 82.548 63.592 8.086  -4.205 3.333  0.476  C39  D42 25 
D42 N40  N40  N 0 1 Y N N 83.810 63.010 7.798  -4.992 2.706  -0.372 N40  D42 26 
D42 C41  C41  C 0 1 Y N N 84.107 61.905 8.634  -4.852 1.428  -0.625 C41  D42 27 
D42 C42  C42  C 0 1 N N N 85.403 61.188 8.399  -5.762 0.725  -1.600 C42  D42 28 
D42 C46  C46  C 0 1 N N N 81.975 64.782 7.328  -4.217 4.785  0.879  C46  D42 29 
D42 O47  O47  O 0 1 N N N 78.133 60.471 16.709 3.741  -2.683 1.112  O47  D42 30 
D42 O50  O50  O 0 1 N N N 80.854 61.931 12.739 -0.255 0.241  0.083  O50  D42 31 
D42 H11  1H1  H 0 1 N N N 74.516 64.605 14.694 4.408  3.691  1.429  H11  D42 32 
D42 H12  2H1  H 0 1 N N N 75.622 65.424 15.679 3.208  3.091  0.260  H12  D42 33 
D42 H21A 1H2  H 0 0 N N N 75.872 62.948 16.049 3.774  1.383  1.992  H21A D42 34 
D42 H22  2H2  H 0 1 N N N 76.038 62.624 14.393 5.471  1.431  1.458  H22  D42 35 
D42 H41  1H4  H 0 1 N N N 79.489 64.298 14.172 4.888  0.146  -1.826 H41  D42 36 
D42 H42  2H4  H 0 1 N N N 78.410 63.423 13.199 6.088  0.746  -0.657 H42  D42 37 
D42 H51  1H5  H 0 1 N N N 78.039 66.310 14.268 3.826  2.405  -1.855 H51  D42 38 
D42 H52  2H5  H 0 1 N N N 78.091 65.820 12.640 5.522  2.453  -2.389 H52  D42 39 
D42 H151 1H15 H 0 0 N N N 75.889 66.978 12.228 3.781  4.609  -1.265 H151 D42 40 
D42 H152 2H15 H 0 0 N N N 74.375 66.216 12.946 5.051  5.328  -0.246 H152 D42 41 
D42 H153 3H15 H 0 0 N N N 75.279 67.251 13.943 5.439  4.772  -1.892 H153 D42 42 
D42 H19  H19  H 0 1 N N N 77.884 62.688 17.097 5.327  -0.826 0.902  H19  D42 43 
D42 H21  H21  H 0 1 N N N 79.696 61.772 14.385 2.063  -0.512 -0.303 H21  D42 44 
D42 H23  H23  H 0 1 N N N 79.081 58.501 16.411 2.856  -3.968 -0.113 H23  D42 45 
D42 H24  H24  H 0 1 N N N 80.339 56.338 15.761 1.230  -5.799 -0.264 H24  D42 46 
D42 H25  H25  H 0 1 N N N 82.040 56.351 13.820 -1.183 -5.326 -0.288 H25  D42 47 
D42 H35  H35  H 0 1 N N N 84.312 59.193 9.480  -5.295 -1.678 -0.148 H35  D42 48 
D42 H421 1H42 H 0 0 N N N 86.184 61.435 7.643  -5.333 0.779  -2.600 H421 D42 49 
D42 H422 2H42 H 0 0 N N N 85.925 61.166 9.384  -5.871 -0.319 -1.306 H422 D42 50 
D42 H423 3H42 H 0 0 N N N 85.135 60.119 8.224  -6.739 1.208  -1.597 H423 D42 51 
D42 H461 1H46 H 0 0 N N N 82.496 65.304 6.492  -3.569 5.353  0.211  H461 D42 52 
D42 H462 2H46 H 0 0 N N N 80.974 64.472 6.945  -5.234 5.172  0.814  H462 D42 53 
D42 H463 3H46 H 0 0 N N N 81.718 65.557 8.086  -3.857 4.881  1.903  H463 D42 54 
# 
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 
D42 C1  C2   SING N N 1  
D42 C1  N6   SING N N 2  
D42 C1  H11  SING N N 3  
D42 C1  H12  SING N N 4  
D42 C2  N3   SING N N 5  
D42 C2  H21A SING N N 6  
D42 C2  H22  SING N N 7  
D42 N3  C4   SING N N 8  
D42 N3  N19  SING N N 9  
D42 C4  C5   SING N N 10 
D42 C4  H41  SING N N 11 
D42 C4  H42  SING N N 12 
D42 C5  N6   SING N N 13 
D42 C5  H51  SING N N 14 
D42 C5  H52  SING N N 15 
D42 N6  C15  SING N N 16 
D42 C15 H151 SING N N 17 
D42 C15 H152 SING N N 18 
D42 C15 H153 SING N N 19 
D42 N19 C20  SING N N 20 
D42 N19 H19  SING N N 21 
D42 C20 N21  SING N N 22 
D42 C20 O47  DOUB N N 23 
D42 N21 C22  SING N N 24 
D42 N21 H21  SING N N 25 
D42 C22 C23  DOUB Y N 26 
D42 C22 C27  SING Y N 27 
D42 C23 C24  SING Y N 28 
D42 C23 H23  SING N N 29 
D42 C24 C25  DOUB Y N 30 
D42 C24 H24  SING N N 31 
D42 C25 C26  SING Y N 32 
D42 C25 H25  SING N N 33 
D42 C26 C27  DOUB Y N 34 
D42 C26 C31  SING N N 35 
D42 C27 C33  SING N N 36 
D42 C31 C32  SING Y N 37 
D42 C31 N34  DOUB Y N 38 
D42 C32 C33  SING N N 39 
D42 C32 C36  DOUB Y N 40 
D42 C33 O50  DOUB N N 41 
D42 N34 N35  SING Y N 42 
D42 N35 C36  SING Y N 43 
D42 N35 H35  SING N N 44 
D42 C36 C37  SING N N 45 
D42 C37 S38  SING Y N 46 
D42 C37 C41  DOUB Y N 47 
D42 S38 C39  SING Y N 48 
D42 C39 N40  DOUB Y N 49 
D42 C39 C46  SING N N 50 
D42 N40 C41  SING Y N 51 
D42 C41 C42  SING N N 52 
D42 C42 H421 SING N N 53 
D42 C42 H422 SING N N 54 
D42 C42 H423 SING N N 55 
D42 C46 H461 SING N N 56 
D42 C46 H462 SING N N 57 
D42 C46 H463 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 
D42 SMILES           ACDLabs              10.04 O=C(NN1CCN(C)CC1)Nc2cccc3c2C(=O)c4c(nnc34)c5sc(nc5C)C                                                                                                                          
D42 InChI            InChI                1.02b InChI=1/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)/f/h23,25-26H 
D42 InChIKey         InChI                1.02b KRKQVGZXTNLQSV-PMIRNBOFCG                                                                                                                                                      
D42 SMILES_CANONICAL CACTVS               3.341 CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23                                                                                                                       
D42 SMILES           CACTVS               3.341 CN1CCN(CC1)NC(=O)Nc2cccc3c4n[nH]c(c5sc(C)nc5C)c4C(=O)c23                                                                                                                       
D42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C                                                                                                                    
D42 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)C)c2c3c(n[nH]2)-c4cccc(c4C3=O)NC(=O)NN5CCN(CC5)C                                                                                                                    
# 
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 
D42 "SYSTEMATIC NAME" ACDLabs              10.04 1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea 
D42 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea         
# 
