data_740
# 
_chem_comp.id                                    740 
_chem_comp.name                                  N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-14 
_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                        453.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     740 
_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        2R64 
_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 
740 C1   C1   C 0 1 Y N N 21.767 24.666 31.732 -5.898  -0.303 0.141  C1   740 1  
740 C2   C2   C 0 1 Y N N 22.034 24.464 30.328 -5.213  -0.536 -1.044 C2   740 2  
740 C3   C3   C 0 1 Y N N 22.041 25.607 29.442 -3.864  -0.835 -1.014 C3   740 3  
740 C4   C4   C 0 1 Y N N 21.783 26.910 29.979 -3.197  -0.901 0.196  C4   740 4  
740 C5   C5   C 0 1 Y N N 21.527 27.067 31.350 -3.876  -0.670 1.378  C5   740 5  
740 C6   C6   C 0 1 Y N N 21.520 25.966 32.208 -5.224  -0.371 1.354  C6   740 6  
740 C7   C7   C 0 1 N N N 21.786 28.137 29.109 -1.726  -1.228 0.225  C7   740 7  
740 C8   C8   C 0 1 N N N 23.215 28.510 28.630 -0.927  0.047  0.141  C8   740 8  
740 N9   N9   N 0 1 N N N 23.581 29.776 29.000 0.420   -0.000 0.150  N9   740 9  
740 C10  C10  C 0 1 Y N N 24.784 30.626 28.770 1.163   1.184  0.072  C10  740 10 
740 N11  N11  N 0 1 Y N N 24.974 31.861 29.232 0.677   2.394  -0.014 N11  740 11 
740 N12  N12  N 0 1 Y N N 26.168 32.358 28.829 1.719   3.325  -0.073 N12  740 12 
740 C13  C13  C 0 1 Y N N 26.864 31.472 28.057 2.920   2.661  -0.022 C13  740 13 
740 C14  C14  C 0 1 Y N N 28.102 31.509 27.420 4.249   3.078  -0.043 C14  740 14 
740 C15  C15  C 0 1 Y N N 28.529 30.388 26.672 5.256   2.158  0.025  C15  740 15 
740 C16  C16  C 0 1 Y N N 27.695 29.218 26.567 4.971   0.795  0.117  C16  740 16 
740 C17  C17  C 0 1 Y N N 26.431 29.186 27.227 3.662   0.356  0.140  C17  740 17 
740 C18  C18  C 0 1 Y N N 25.983 30.286 27.977 2.622   1.289  0.077  C18  740 18 
740 N19  N19  N 0 1 N N N 28.137 28.146 25.821 6.018   -0.132 0.185  N19  740 19 
740 C22  C22  C 0 1 N N N 28.094 26.742 26.235 7.380   0.128  0.676  C22  740 20 
740 O24  O24  O 0 1 N N N 23.867 27.714 27.969 -1.495  1.115  0.064  O24  740 21 
740 C9   C9   C 0 1 N N N 28.703 25.878 25.078 8.384   -0.805 -0.029 C9   740 22 
740 S1   S1   S 0 1 N N N 28.782 28.325 24.364 5.948   -1.737 -0.268 S1   740 23 
740 C12  C12  C 0 1 N N N 28.648 26.654 23.761 7.701   -2.203 0.010  C12  740 24 
740 O2   O2   O 0 1 N N N 27.914 29.255 23.553 5.093   -2.355 0.683  O2   740 25 
740 O3   O3   O 0 1 N N N 30.192 28.715 24.696 5.636   -1.718 -1.654 O3   740 26 
740 C11  C11  C 0 1 N N N 22.664 23.619 33.846 -7.767  0.023  -1.264 C11  740 27 
740 N1   N1   N 0 1 N N N 21.736 23.588 32.652 -7.260  0.005  0.114  N1   740 28 
740 C19  C19  C 0 1 N N N 20.745 22.498 32.432 -8.027  -0.927 0.950  C19  740 29 
740 C20  C20  C 0 1 N N N 20.993 21.216 33.260 -9.488  -0.475 1.012  C20  740 30 
740 C21  C21  C 0 1 N N N 21.362 21.588 34.704 -10.066 -0.436 -0.405 C21  740 31 
740 C23  C23  C 0 1 N N N 22.728 22.302 34.682 -9.220  0.504  -1.268 C23  740 32 
740 H71  1H7  H 0 1 N N N 21.159 27.943 28.226 -1.487  -1.746 1.154  H71  740 33 
740 H72  2H7  H 0 1 N N N 21.397 28.977 29.704 -1.479  -1.868 -0.621 H72  740 34 
740 H5   H5   H 0 1 N N N 21.333 28.053 31.746 -3.352  -0.723 2.320  H5   740 35 
740 H6   H6   H 0 1 N N N 21.321 26.116 33.259 -5.754  -0.189 2.278  H6   740 36 
740 H2   H2   H 0 1 N N N 22.226 23.473 29.944 -5.733  -0.485 -1.989 H2   740 37 
740 H3   H3   H 0 1 N N N 22.238 25.480 28.388 -3.331  -1.017 -1.935 H3   740 38 
740 H191 1H19 H 0 0 N N N 19.753 22.887 32.707 -7.975  -1.928 0.520  H191 740 39 
740 H192 2H19 H 0 0 N N N 20.831 22.208 31.375 -7.608  -0.942 1.956  H192 740 40 
740 H201 1H20 H 0 0 N N N 20.079 20.603 33.264 -10.060 -1.175 1.620  H201 740 41 
740 H202 2H20 H 0 0 N N N 21.821 20.649 32.810 -9.542  0.520  1.454  H202 740 42 
740 H211 1H21 H 0 0 N N N 20.597 22.256 35.126 -10.048 -1.438 -0.833 H211 740 43 
740 H212 2H21 H 0 0 N N N 21.416 20.683 35.327 -11.093 -0.073 -0.370 H212 740 44 
740 H231 1H23 H 0 0 N N N 23.474 21.630 34.232 -9.270  1.514  -0.862 H231 740 45 
740 H232 2H23 H 0 0 N N N 23.005 22.558 35.715 -9.601  0.503  -2.289 H232 740 46 
740 H111 1H11 H 0 0 N N N 22.315 24.419 34.515 -7.160  0.699  -1.866 H111 740 47 
740 H112 2H11 H 0 0 N N N 23.676 23.774 33.443 -7.716  -0.982 -1.684 H112 740 48 
740 HN9  HN9  H 0 1 N N N 22.883 30.235 29.549 0.875   -0.855 0.212  HN9  740 49 
740 H12  H12  H 0 1 N N N 26.502 33.270 29.069 1.610   4.286  -0.140 H12  740 50 
740 H14  H14  H 0 1 N N N 28.729 32.385 27.497 4.484   4.129  -0.115 H14  740 51 
740 H15  H15  H 0 1 N N N 29.488 30.409 26.175 6.284   2.489  0.007  H15  740 52 
740 H17  H17  H 0 1 N N N 25.811 28.305 27.149 3.443   -0.699 0.211  H17  740 53 
740 H221 1H22 H 0 0 N N N 28.680 26.604 27.156 7.646   1.165  0.472  H221 740 54 
740 H222 2H22 H 0 0 N N N 27.057 26.435 26.436 7.416   -0.049 1.751  H222 740 55 
740 H91  1H9  H 0 1 N N N 29.750 25.639 25.315 8.542   -0.486 -1.059 H91  740 56 
740 H92  2H9  H 0 1 N N N 28.121 24.950 24.975 9.329   -0.827 0.514  H92  740 57 
740 H121 1H12 H 0 0 N N N 29.467 26.385 23.077 8.072   -2.844 -0.790 H121 740 58 
740 H122 2H12 H 0 0 N N N 27.751 26.459 23.155 7.830   -2.677 0.983  H122 740 59 
# 
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 
740 C1  C6   DOUB Y N 1  
740 C1  C2   SING Y N 2  
740 C1  N1   SING N N 3  
740 C2  C3   DOUB Y N 4  
740 C2  H2   SING N N 5  
740 C3  C4   SING Y N 6  
740 C3  H3   SING N N 7  
740 C4  C7   SING N N 8  
740 C4  C5   DOUB Y N 9  
740 C5  C6   SING Y N 10 
740 C5  H5   SING N N 11 
740 C6  H6   SING N N 12 
740 C7  C8   SING N N 13 
740 C7  H71  SING N N 14 
740 C7  H72  SING N N 15 
740 C8  O24  DOUB N N 16 
740 C8  N9   SING N N 17 
740 N9  C10  SING N N 18 
740 N9  HN9  SING N N 19 
740 C10 N11  DOUB Y N 20 
740 C10 C18  SING Y N 21 
740 N11 N12  SING Y N 22 
740 N12 C13  SING Y N 23 
740 N12 H12  SING N N 24 
740 C13 C14  SING Y N 25 
740 C13 C18  DOUB Y N 26 
740 C14 C15  DOUB Y N 27 
740 C14 H14  SING N N 28 
740 C15 C16  SING Y N 29 
740 C15 H15  SING N N 30 
740 C16 C17  DOUB Y N 31 
740 C16 N19  SING N N 32 
740 C17 C18  SING Y N 33 
740 C17 H17  SING N N 34 
740 N19 C22  SING N N 35 
740 N19 S1   SING N N 36 
740 C22 C9   SING N N 37 
740 C22 H221 SING N N 38 
740 C22 H222 SING N N 39 
740 C9  C12  SING N N 40 
740 C9  H91  SING N N 41 
740 C9  H92  SING N N 42 
740 S1  C12  SING N N 43 
740 S1  O2   DOUB N N 44 
740 S1  O3   DOUB N N 45 
740 C12 H121 SING N N 46 
740 C12 H122 SING N N 47 
740 C11 C23  SING N N 48 
740 C11 N1   SING N N 49 
740 C11 H111 SING N N 50 
740 C11 H112 SING N N 51 
740 N1  C19  SING N N 52 
740 C19 C20  SING N N 53 
740 C19 H191 SING N N 54 
740 C19 H192 SING N N 55 
740 C20 C21  SING N N 56 
740 C20 H201 SING N N 57 
740 C20 H202 SING N N 58 
740 C21 C23  SING N N 59 
740 C21 H211 SING N N 60 
740 C21 H212 SING N N 61 
740 C23 H231 SING N N 62 
740 C23 H232 SING N N 63 
# 
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 
740 SMILES           ACDLabs              10.04 O=S5(=O)N(c1ccc2c(c1)c(nn2)NC(=O)Cc4ccc(N3CCCCC3)cc4)CCC5                                                                                                                   
740 InChI            InChI                1.02b InChI=1/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)/f/h24-25H 
740 InChIKey         InChI                1.02b ZXYIRNXOAJYLCU-XBXBPLPCCL                                                                                                                                                   
740 SMILES_CANONICAL CACTVS               3.341 O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O                                                                                                                  
740 SMILES           CACTVS               3.341 O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O                                                                                                                  
740 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5                                                                                                                    
740 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5                                                                                                                    
# 
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 
740 "SYSTEMATIC NAME" ACDLabs              10.04 N-[5-(1,1-dioxidoisothiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)acetamide  
740 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)ethanamide 
# 
