data_627
# 
_chem_comp.id                                    627 
_chem_comp.name                                  N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N6 O3" 
_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                        470.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     627 
_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        2J50 
_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 
627 N1   N1   N 0 1 Y N N 26.175 36.703 24.373 1.636  -1.361 -0.436  N1   627 1  
627 N2   N2   N 0 1 N N N 27.904 39.428 26.148 -1.736 -2.607 -0.448  N2   627 2  
627 C3   C3   C 0 1 N N N 25.805 39.818 26.357 -0.403 -4.307 -0.936  C3   627 3  
627 N4   N4   N 0 1 N N N 27.048 40.278 26.668 -1.711 -3.865 -0.733  N4   627 4  
627 N5   N5   N 0 1 N N N 24.732 40.539 26.792 -0.021 -5.495 -1.234  N5   627 5  
627 C6   C6   C 0 1 N N N 23.386 40.272 26.620 1.340  -5.751 -1.400  C6   627 6  
627 C7   C7   C 0 1 Y N N 22.397 41.273 27.197 1.874  -5.586 -2.742  C7   627 7  
627 O8   O8   O 0 1 N N N 22.965 39.287 26.040 2.087  -6.104 -0.466  O8   627 8  
627 C9   C9   C 0 1 Y N N 22.786 42.443 27.893 1.034  -5.190 -3.783  C9   627 9  
627 C10  C10  C 0 1 Y N N 21.820 43.346 28.416 1.546  -5.032 -5.071  C10  627 10 
627 C11  C11  C 0 1 Y N N 20.027 41.922 27.548 3.738  -5.666 -4.277  C11  627 11 
627 C12  C12  C 0 1 Y N N 20.991 41.030 27.032 3.226  -5.824 -2.989  C12  627 12 
627 C13  C13  C 0 1 Y N N 27.307 38.442 25.513 -0.420 -2.151 -0.450  C13  627 13 
627 C14  C14  C 0 1 Y N N 25.979 38.624 25.605 0.418  -3.186 -0.749  C14  627 14 
627 C15  C15  C 0 1 Y N N 25.159 37.588 24.928 1.698  -2.726 -0.748  C15  627 15 
627 C16  C16  C 0 1 Y N N 27.523 37.189 24.722 0.289  -1.011 -0.250  C16  627 16 
627 N17  N17  N 0 1 N N N 19.350 44.015 28.791 3.422  -5.108 -6.636  N17  627 17 
627 C18  C18  C 0 1 N N N 18.127 44.113 27.893 4.559  -5.925 -7.072  C18  627 18 
627 C19  C19  C 0 1 N N N 17.801 45.468 27.186 4.631  -5.974 -8.600  C19  627 19 
627 N20  N20  N 0 1 N N N 18.072 46.650 28.024 4.645  -4.621 -9.171  N20  627 20 
627 C21  C21  C 0 1 N N N 19.473 46.641 28.458 3.423  -3.904 -8.787  C21  627 21 
627 C22  C22  C 0 1 N N N 19.861 45.354 29.244 3.312  -3.786 -7.265  C22  627 22 
627 C23  C23  C 0 1 N N N 17.748 47.891 27.314 4.768  -4.680 -10.627 C23  627 23 
627 C24  C24  C 0 1 Y N N 20.396 43.126 28.266 2.908  -5.267 -5.344  C24  627 24 
627 C25  C25  C 0 1 N N N 25.994 35.527 23.583 2.706  -0.462 -0.320  C25  627 25 
627 O26  O26  O 0 1 N N N 26.951 34.878 23.173 2.477  0.706  -0.038  O26  627 26 
627 C27  C27  C 0 1 Y N N 23.878 36.159 22.263 4.479  -0.893 -2.000  C27  627 27 
627 C28  C28  C 0 1 Y N N 22.587 36.700 22.501 5.328  -1.834 -2.565  C28  627 28 
627 C29  C29  C 0 1 Y N N 24.616 36.640 21.135 4.001  0.177  -2.743  C29  627 29 
627 C31  C31  C 0 1 Y N N 22.049 37.689 21.644 5.707  -1.702 -3.901  C31  627 30 
627 C33  C33  C 0 1 Y N N 24.085 37.624 20.280 4.380  0.309  -4.079  C33  627 31 
627 C20  C20  C 0 1 N N R 24.493 35.094 23.202 4.070  -1.035 -0.558  C20  627 32 
627 C35  C35  C 0 1 Y N N 22.796 38.158 20.529 5.233  -0.631 -4.658  C35  627 33 
627 C36  C36  C 0 1 N N N 23.337 33.133 22.341 6.300  -0.853 0.159   C36  627 34 
627 O34  O34  O 0 1 N N N 24.581 33.790 22.556 4.976  -0.348 0.287   O34  627 35 
627 H15  H15  H 0 1 N N N 24.061 37.508 24.862 2.644  -3.217 -0.933  H15  627 36 
627 H16  H16  H 0 1 N N N 28.488 36.726 24.456 -0.000 0.000  -0.002  H16  627 37 
627 H9   H9   H 0 1 N N N 23.859 42.658 28.032 -0.021 -5.002 -3.601  H9   627 38 
627 H12  H12  H 0 1 N N N 20.658 40.128 26.491 3.890  -6.132 -2.186  H12  627 39 
627 H10  H10  H 0 1 N N N 22.167 44.244 28.954 0.883  -4.724 -5.875  H10  627 40 
627 H11  H11  H 0 1 N N N 18.958 41.696 27.400 4.793  -5.855 -4.460  H11  627 41 
627 H181 1H18 H 0 0 N N N 17.232 43.789 28.473 4.457  -6.949 -6.691  H181 627 42 
627 H182 2H18 H 0 0 N N N 18.188 43.313 27.119 5.487  -5.510 -6.659  H182 627 43 
627 H221 1H22 H 0 0 N N N 20.973 45.303 29.311 4.099  -3.129 -6.874  H221 627 44 
627 H222 2H22 H 0 0 N N N 19.580 45.495 30.314 2.346  -3.327 -7.018  H222 627 45 
627 H191 1H19 H 0 0 N N N 16.748 45.478 26.819 5.545  -6.507 -8.887  H191 627 46 
627 H192 2H19 H 0 0 N N N 18.338 45.544 26.212 3.780  -6.548 -8.992  H192 627 47 
627 H211 1H21 H 0 0 N N N 20.158 46.800 27.593 2.535  -4.415 -9.184  H211 627 48 
627 H212 2H21 H 0 0 N N N 19.711 47.555 29.050 3.435  -2.893 -9.212  H212 627 49 
627 H231 1H23 H 0 0 N N N 17.953 48.785 27.948 4.416  -5.648 -10.995 H231 627 50 
627 H232 2H23 H 0 0 N N N 16.698 47.886 26.940 5.812  -4.550 -10.924 H232 627 51 
627 H233 3H23 H 0 0 N N N 18.278 47.953 26.335 4.171  -3.889 -11.090 H233 627 52 
627 H20  H20  H 0 1 N N N 23.879 35.013 24.129 4.059  -2.088 -0.260  H20  627 53 
627 H28  H28  H 0 1 N N N 21.997 36.346 23.363 5.702  -2.672 -1.983  H28  627 54 
627 H29  H29  H 0 1 N N N 25.620 36.232 20.932 3.336  0.914  -2.300  H29  627 55 
627 H31  H31  H 0 1 N N N 21.044 38.098 21.842 6.372  -2.433 -4.351  H31  627 56 
627 H33  H33  H 0 1 N N N 24.672 37.979 19.416 4.011  1.143  -4.668  H33  627 57 
627 H35  H35  H 0 1 N N N 22.376 38.931 19.863 5.528  -0.528 -5.698  H35  627 58 
627 H361 1H36 H 0 0 N N N 23.404 32.136 21.847 6.266  -1.937 0.020   H361 627 59 
627 H362 2H36 H 0 0 N N N 22.647 33.797 21.771 6.873  -0.609 1.058   H362 627 60 
627 H363 3H36 H 0 0 N N N 22.778 33.048 23.302 6.775  -0.391 -0.710  H363 627 61 
# 
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 
627 N1  C15  SING Y N 1  
627 N1  C16  SING Y N 2  
627 N1  C25  SING N N 3  
627 N2  N4   DOUB N N 4  
627 N2  C13  SING N N 5  
627 C3  N4   SING N N 6  
627 C3  N5   DOUB N E 7  
627 C3  C14  SING N N 8  
627 N5  C6   SING N N 9  
627 C6  C7   SING N N 10 
627 C6  O8   DOUB N N 11 
627 C7  C9   SING Y N 12 
627 C7  C12  DOUB Y N 13 
627 C9  C10  DOUB Y N 14 
627 C9  H9   SING N N 15 
627 C10 C24  SING Y N 16 
627 C10 H10  SING N N 17 
627 C11 C12  SING Y N 18 
627 C11 C24  DOUB Y N 19 
627 C11 H11  SING N N 20 
627 C12 H12  SING N N 21 
627 C13 C14  SING Y N 22 
627 C13 C16  DOUB Y N 23 
627 C14 C15  DOUB Y N 24 
627 C15 H15  SING N N 25 
627 C16 H16  SING N N 26 
627 N17 C18  SING N N 27 
627 N17 C22  SING N N 28 
627 N17 C24  SING N N 29 
627 C18 C19  SING N N 30 
627 C18 H181 SING N N 31 
627 C18 H182 SING N N 32 
627 C19 N20  SING N N 33 
627 C19 H191 SING N N 34 
627 C19 H192 SING N N 35 
627 N20 C21  SING N N 36 
627 N20 C23  SING N N 37 
627 C21 C22  SING N N 38 
627 C21 H211 SING N N 39 
627 C21 H212 SING N N 40 
627 C22 H221 SING N N 41 
627 C22 H222 SING N N 42 
627 C23 H231 SING N N 43 
627 C23 H232 SING N N 44 
627 C23 H233 SING N N 45 
627 C25 O26  DOUB N N 46 
627 C25 C20  SING N N 47 
627 C27 C28  SING Y N 48 
627 C27 C29  DOUB Y N 49 
627 C27 C20  SING N N 50 
627 C28 C31  DOUB Y N 51 
627 C28 H28  SING N N 52 
627 C29 C33  SING Y N 53 
627 C29 H29  SING N N 54 
627 C31 C35  SING Y N 55 
627 C31 H31  SING N N 56 
627 C33 C35  DOUB Y N 57 
627 C33 H33  SING N N 58 
627 C20 O34  SING N N 59 
627 C20 H20  SING N N 60 
627 C35 H35  SING N N 61 
627 C36 O34  SING N N 62 
627 C36 H361 SING N N 63 
627 C36 H362 SING N N 64 
627 C36 H363 SING N N 65 
# 
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 
627 SMILES           ACDLabs              10.04 O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5                                                                                                                     
627 InChI            InChI                1.02b InChI=1/C26H26N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,16-17,23H,12-15H2,1-2H3/b27-24+/t23-/m1/s1 
627 InChIKey         InChI                1.02b URAXMZZTYSWIMX-ZQULZTDNBM                                                                                                                                                           
627 SMILES_CANONICAL CACTVS               3.341 CO[C@@H](C(=O)n1cc2N=NC(=NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2c1)c5ccccc5                                                                                                                  
627 SMILES           CACTVS               3.341 CO[CH](C(=O)n1cc2N=NC(=NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2c1)c5ccccc5                                                                                                                    
627 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3\c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC                                                                                                               
627 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)c2ccc(cc2)C(=O)N=C3c4cn(cc4N=N3)C(=O)C(c5ccccc5)OC                                                                                                                       
# 
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 
627 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide 
627 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (NE)-N-[5-[(2R)-2-methoxy-2-phenyl-ethanoyl]pyrrolo[3,4-d]pyrazol-3-ylidene]-4-(4-methylpiperazin-1-yl)benzamide  
# 
