data_626
# 
_chem_comp.id                                    626 
_chem_comp.name                                  4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        448.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     626 
_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        2J4Z 
_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 
626 C1   C1   C 0 1 N N N 43.288 49.692 17.890 7.339  -3.483 2.678  C1   626 1  
626 O2   O2   O 0 1 N N N 44.244 49.348 17.188 8.353  -2.811 2.565  O2   626 2  
626 N3   N3   N 0 1 Y N N 42.182 50.299 17.336 6.097  -2.846 2.680  N3   626 3  
626 N4   N4   N 0 1 Y N N 39.883 51.626 14.813 2.542  -2.335 2.807  N4   626 4  
626 C5   C5   C 0 1 Y N N 38.892 51.850 16.773 3.405  -0.360 2.582  C5   626 5  
626 N6   N6   N 0 1 Y N N 38.774 52.038 15.508 2.195  -1.008 2.701  N6   626 6  
626 N7   N7   N 0 1 N N N 37.827 52.231 17.696 3.499  1.025  2.448  N7   626 7  
626 C8   C8   C 0 1 N N N 37.726 52.161 19.056 2.462  1.970  2.411  C8   626 8  
626 C9   C9   C 0 1 Y N N 36.463 52.622 19.743 2.889  3.347  2.219  C9   626 9  
626 O10  O10  O 0 1 N N N 38.656 51.724 19.728 1.264  1.666  2.498  O10  626 10 
626 C11  C11  C 0 1 Y N N 35.317 53.151 19.075 2.106  4.394  2.705  C11  626 11 
626 C12  C12  C 0 1 Y N N 34.178 53.543 19.802 2.515  5.714  2.521  C12  626 12 
626 C13  C13  C 0 1 Y N N 35.291 52.894 21.888 4.490  4.941  1.364  C13  626 13 
626 C14  C14  C 0 1 Y N N 36.425 52.506 21.167 4.081  3.620  1.549  C14  626 14 
626 C15  C15  C 0 1 Y N N 40.685 51.164 15.840 3.883  -2.439 2.751  C15  626 15 
626 C16  C16  C 0 1 Y N N 40.051 51.291 17.103 4.541  -1.241 2.608  C16  626 16 
626 C17  C17  C 0 1 Y N N 40.987 50.745 18.122 5.885  -1.442 2.560  C17  626 17 
626 C18  C18  C 0 1 Y N N 42.055 50.559 15.864 4.810  -3.407 2.795  C18  626 18 
626 N19  N19  N 0 1 N N N 32.921 53.824 22.018 4.126  7.340  1.662  N19  626 19 
626 C20  C20  C 0 1 N N N 32.694 53.284 23.429 4.925  7.696  0.486  C20  626 20 
626 C21  C21  C 0 1 N N N 31.216 53.195 23.910 4.832  9.199  0.208  C21  626 21 
626 N22  N22  N 0 1 N N N 30.223 53.310 22.791 5.188  9.979  1.400  N22  626 22 
626 C23  C23  C 0 1 N N N 30.403 54.505 21.892 4.273  9.653  2.501  C23  626 23 
626 C24  C24  C 0 1 N N N 31.876 54.784 21.455 4.349  8.166  2.855  C24  626 24 
626 C25  C25  C 0 1 N N N 28.832 53.222 23.317 5.147  11.411 1.106  C25  626 25 
626 C26  C26  C 0 1 Y N N 34.136 53.421 21.230 3.715  6.015  1.847  C26  626 26 
626 C27  C27  C 0 1 Y N N 41.453 45.897 19.505 10.652 -6.916 2.355  C27  626 27 
626 C28  C28  C 0 1 Y N N 40.876 46.688 20.468 10.837 -6.099 3.449  C28  626 28 
626 S29  S29  S 0 1 Y N N 42.716 46.723 18.686 9.087  -6.744 1.682  S29  626 29 
626 C30  C30  C 0 1 Y N N 41.444 47.961 20.558 9.679  -5.321 3.738  C30  626 30 
626 C31  C31  C 0 1 Y N N 42.454 48.120 19.656 8.675  -5.584 2.854  C31  626 31 
626 C32  C32  C 0 1 N N N 43.325 49.376 19.409 7.301  -4.974 2.818  C32  626 32 
626 H321 1H32 H 0 0 N N N 43.019 50.244 20.038 6.732  -5.397 1.984  H321 626 33 
626 H322 2H32 H 0 0 N N N 44.363 49.266 19.802 6.747  -5.231 3.725  H322 626 34 
626 H17  H17  H 0 1 N N N 40.835 50.682 19.213 6.728  -0.773 2.456  H17  626 35 
626 H18  H18  H 0 1 N N N 42.763 50.362 15.041 4.689  -4.477 2.899  H18  626 36 
626 H4   H4   H 0 1 N N N 40.066 51.653 13.810 1.839  -3.056 2.908  H4   626 37 
626 H7   H7   H 0 1 N N N 37.004 52.623 17.239 4.441  1.398  2.367  H7   626 38 
626 H11  H11  H 0 1 N N N 35.325 53.253 17.977 1.175  4.192  3.229  H11  626 39 
626 H14  H14  H 0 1 N N N 37.301 52.105 21.704 4.700  2.812  1.166  H14  626 40 
626 H12  H12  H 0 1 N N N 33.305 53.950 19.265 1.898  6.523  2.903  H12  626 41 
626 H13  H13  H 0 1 N N N 35.288 52.791 22.986 5.420  5.144  0.840  H13  626 42 
626 H201 1H20 H 0 0 N N N 33.291 53.879 24.159 4.565  7.152  -0.395 H201 626 43 
626 H202 2H20 H 0 0 N N N 33.182 52.287 23.532 5.969  7.402  0.651  H202 626 44 
626 H241 1H24 H 0 0 N N N 31.945 54.814 20.343 5.328  7.925  3.288  H241 626 45 
626 H242 2H24 H 0 0 N N N 32.154 55.836 21.698 3.589  7.947  3.616  H242 626 46 
626 H211 1H21 H 0 0 N N N 31.010 53.952 24.702 5.517  9.442  -0.613 H211 626 47 
626 H212 2H21 H 0 0 N N N 31.045 52.263 24.498 3.817  9.450  -0.128 H212 626 48 
626 H231 1H23 H 0 0 N N N 29.746 54.416 20.996 3.241  9.918  2.235  H231 626 49 
626 H232 2H23 H 0 0 N N N 29.963 55.413 22.366 4.541  10.235 3.391  H232 626 50 
626 H251 1H25 H 0 0 N N N 28.094 53.307 22.486 4.130  11.791 1.232  H251 626 51 
626 H252 2H25 H 0 0 N N N 28.643 53.974 24.118 5.467  11.595 0.077  H252 626 52 
626 H253 3H25 H 0 0 N N N 28.674 52.296 23.918 5.812  11.954 1.783  H253 626 53 
626 H27  H27  H 0 1 N N N 41.144 44.861 19.285 11.361 -7.607 1.921  H27  626 54 
626 H28  H28  H 0 1 N N N 40.044 46.351 21.109 11.759 -6.061 4.015  H28  626 55 
626 H30  H30  H 0 1 N N N 41.117 48.739 21.268 9.607  -4.612 4.553  H30  626 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 
626 C1  O2   DOUB N N 1  
626 C1  N3   SING N N 2  
626 C1  C32  SING N N 3  
626 N3  C17  SING Y N 4  
626 N3  C18  SING Y N 5  
626 N4  N6   SING Y N 6  
626 N4  C15  SING Y N 7  
626 N4  H4   SING N N 8  
626 C5  N6   DOUB Y N 9  
626 C5  N7   SING N N 10 
626 C5  C16  SING Y N 11 
626 N7  C8   SING N N 12 
626 N7  H7   SING N N 13 
626 C8  C9   SING N N 14 
626 C8  O10  DOUB N N 15 
626 C9  C11  DOUB Y N 16 
626 C9  C14  SING Y N 17 
626 C11 C12  SING Y N 18 
626 C11 H11  SING N N 19 
626 C12 C26  DOUB Y N 20 
626 C12 H12  SING N N 21 
626 C13 C14  DOUB Y N 22 
626 C13 C26  SING Y N 23 
626 C13 H13  SING N N 24 
626 C14 H14  SING N N 25 
626 C15 C16  SING Y N 26 
626 C15 C18  DOUB Y N 27 
626 C16 C17  DOUB Y N 28 
626 C17 H17  SING N N 29 
626 C18 H18  SING N N 30 
626 N19 C20  SING N N 31 
626 N19 C24  SING N N 32 
626 N19 C26  SING N N 33 
626 C20 C21  SING N N 34 
626 C20 H201 SING N N 35 
626 C20 H202 SING N N 36 
626 C21 N22  SING N N 37 
626 C21 H211 SING N N 38 
626 C21 H212 SING N N 39 
626 N22 C23  SING N N 40 
626 N22 C25  SING N N 41 
626 C23 C24  SING N N 42 
626 C23 H231 SING N N 43 
626 C23 H232 SING N N 44 
626 C24 H241 SING N N 45 
626 C24 H242 SING N N 46 
626 C25 H251 SING N N 47 
626 C25 H252 SING N N 48 
626 C25 H253 SING N N 49 
626 C27 C28  DOUB Y N 50 
626 C27 S29  SING Y N 51 
626 C27 H27  SING N N 52 
626 C28 C30  SING Y N 53 
626 C28 H28  SING N N 54 
626 S29 C31  SING Y N 55 
626 C30 C31  DOUB Y N 56 
626 C30 H30  SING N N 57 
626 C31 C32  SING N N 58 
626 C32 H321 SING N N 59 
626 C32 H322 SING N N 60 
# 
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 
626 SMILES           ACDLabs              10.04 O=C(n4cc3nnc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5                                                                                                                         
626 InChI            InChI                1.02b InChI=1/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)/f/h24H 
626 InChIKey         InChI                1.02b TYYNSDQVFIOSFH-LQFNOIFHCL                                                                                                                                                      
626 SMILES_CANONICAL CACTVS               3.341 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5                                                                                                                      
626 SMILES           CACTVS               3.341 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5                                                                                                                      
626 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5                                                                                                                      
626 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5                                                                                                                      
# 
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 
626 "SYSTEMATIC NAME" ACDLabs              10.04 4-(4-methylpiperazin-1-yl)-N-[5-(thiophen-2-ylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide 
626 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylethanoyl)-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide     
# 
