data_SPP
# 
_chem_comp.id                                    SPP 
_chem_comp.name                                  (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        456.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPP 
_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        1KLM 
_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 
SPP C2   C2   C 0 1 Y N N -1.402  -35.207 23.579 0.261  0.916  -4.702 C2   SPP 1  
SPP C3   C3   C 0 1 Y N N -0.703  -34.653 24.677 0.808  0.409  -5.883 C3   SPP 2  
SPP C4   C4   C 0 1 Y N N 0.249   -35.458 25.284 1.287  1.295  -6.838 C4   SPP 3  
SPP C5   C5   C 0 1 Y N N 0.484   -36.744 24.830 1.208  2.656  -6.575 C5   SPP 4  
SPP C6   C6   C 0 1 Y N N -0.267  -37.188 23.733 0.660  3.085  -5.383 C6   SPP 5  
SPP C8   C8   C 0 1 N N N -2.554  -34.603 21.486 -1.680 0.212  -3.701 C8   SPP 6  
SPP C9   C9   C 0 1 N N N -3.394  -33.498 20.904 -2.286 -0.742 -2.668 C9   SPP 7  
SPP C11  C11  C 0 1 N N N -4.680  -33.409 22.967 -0.174 -0.428 -1.328 C11  SPP 8  
SPP C12  C12  C 0 1 N N N -3.727  -34.405 23.585 0.301  0.506  -2.444 C12  SPP 9  
SPP C    C    C 0 1 N N N -5.738  -34.157 20.845 -2.378 -0.319 -0.251 C    SPP 10 
SPP C14  C14  C 0 1 Y N N -7.064  -34.323 21.558 -1.721 -0.293 1.063  C14  SPP 11 
SPP C15  C15  C 0 1 Y N N -7.666  -33.667 22.609 -2.218 0.298  2.181  C15  SPP 12 
SPP C16  C16  C 0 1 Y N N -9.945  -34.098 23.799 -1.262 0.470  4.577  C16  SPP 13 
SPP C17  C17  C 0 1 Y N N -11.042 -34.956 23.754 -0.183 0.120  5.364  C17  SPP 14 
SPP C18  C18  C 0 1 Y N N -11.140 -35.985 22.828 0.879  -0.601 4.820  C18  SPP 15 
SPP C19  C19  C 0 1 Y N N -10.133 -36.222 21.899 0.867  -0.974 3.496  C19  SPP 16 
SPP C20  C20  C 0 1 Y N N -9.012  -35.367 21.929 -0.210 -0.632 2.685  C20  SPP 17 
SPP C21  C21  C 0 1 Y N N -8.912  -34.320 22.865 -1.286 0.096  3.227  C21  SPP 18 
SPP CA   CA   C 0 1 N N N -0.150  -32.568 26.056 1.559  -1.497 -7.282 CA   SPP 19 
SPP CB   CB   C 0 1 N N N 1.312   -32.568 25.673 2.134  -2.879 -6.963 CB   SPP 20 
SPP CC   CC   C 0 1 N N N -0.334  -33.081 27.452 0.571  -1.613 -8.445 CC   SPP 21 
SPP CE   CE   C 0 1 N N N -11.057 -34.295 27.111 2.534  0.880  6.830  CE   SPP 22 
SPP N    N    N 0 1 N N N -0.972  -33.340 25.097 0.866  -0.972 -6.103 N    SPP 23 
SPP N1   N1   N 0 1 Y N N -1.200  -36.439 23.118 0.211  2.221  -4.491 N1   SPP 24 
SPP N7   N7   N 0 1 N N N -2.386  -34.410 22.947 -0.223 0.041  -3.733 N7   SPP 25 
SPP N10  N10  N 0 1 N N N -4.723  -33.631 21.514 -1.644 -0.490 -1.368 N10  SPP 26 
SPP N13  N13  N 0 1 Y N N -7.887  -35.344 21.149 -0.496 -0.860 1.357  N13  SPP 27 
SPP ND   ND   N 0 1 N N N -12.094 -34.780 24.656 -0.155 0.492  6.713  ND   SPP 28 
SPP O    O    O 0 1 N N N -5.641  -34.523 19.646 -3.585 -0.187 -0.331 O    SPP 29 
SPP OS1  OS1  O 0 1 N N N -13.512 -33.754 26.411 0.834  0.699  8.900  OS1  SPP 30 
SPP OS2  OS2  O 0 1 N N N -11.745 -32.433 25.418 1.188  -1.337 7.519  OS2  SPP 31 
SPP S    S    S 0 1 N N N -12.185 -33.714 25.877 1.137  0.075  7.660  S    SPP 32 
SPP H4   H4   H 0 1 N N N 0.827   -35.070 26.139 1.711  0.935  -7.763 H4   SPP 33 
SPP H5   H5   H 0 1 N N N 1.235   -37.385 25.320 1.571  3.373  -7.297 H5   SPP 34 
SPP H6   H6   H 0 1 N N N -0.112  -38.200 23.323 0.598  4.143  -5.177 H6   SPP 35 
SPP H81  1H8  H 0 1 N N N -2.967  -35.610 21.245 -1.919 1.240  -3.429 H81  SPP 36 
SPP H82  2H8  H 0 1 N N N -1.573  -34.697 20.964 -2.092 -0.007 -4.686 H82  SPP 37 
SPP H91  1H9  H 0 1 N N N -2.946  -32.485 21.032 -3.359 -0.564 -2.588 H91  SPP 38 
SPP H92  2H9  H 0 1 N N N -3.415  -33.496 19.789 -2.107 -1.773 -2.972 H92  SPP 39 
SPP H111 1H11 H 0 0 N N N -5.692  -33.443 23.432 0.150  -0.042 -0.362 H111 SPP 40 
SPP H112 2H11 H 0 0 N N N -4.424  -32.355 23.229 0.238  -1.425 -1.483 H112 SPP 41 
SPP H121 1H12 H 0 0 N N N -3.641  -34.241 24.684 1.391  0.509  -2.475 H121 SPP 42 
SPP H122 2H12 H 0 0 N N N -4.169  -35.428 23.584 -0.058 1.517  -2.249 H122 SPP 43 
SPP H15  H15  H 0 1 N N N -7.238  -32.798 23.136 -3.157 0.825  2.257  H15  SPP 44 
SPP H16  H16  H 0 1 N N N -9.896  -33.281 24.539 -2.084 1.029  5.000  H16  SPP 45 
SPP H18  H18  H 0 1 N N N -12.036 -36.627 22.830 1.718  -0.869 5.445  H18  SPP 46 
SPP H19  H19  H 0 1 N N N -10.219 -37.048 21.173 1.695  -1.533 3.085  H19  SPP 47 
SPP HA   HA   H 0 1 N N N -0.503  -31.511 26.019 2.368  -0.822 -7.559 HA   SPP 48 
SPP HB1  1HB  H 0 1 N N N 1.448   -32.186 24.634 2.649  -3.269 -7.840 HB1  SPP 49 
SPP HB2  2HB  H 0 1 N N N 1.930   -32.000 26.406 2.838  -2.797 -6.135 HB2  SPP 50 
SPP HB3  3HB  H 0 1 N N N 1.773   -33.574 25.807 1.325  -3.554 -6.686 HB3  SPP 51 
SPP HC1  1HC  H 0 1 N N N -1.412  -33.081 27.734 -0.238 -2.288 -8.168 HC1  SPP 52 
SPP HC2  2HC  H 0 1 N N N 0.127   -34.087 27.586 0.161  -0.628 -8.672 HC2  SPP 53 
SPP HC3  3HC  H 0 1 N N N 0.284   -32.513 28.185 1.086  -2.003 -9.322 HC3  SPP 54 
SPP HE1  1HE  H 0 1 N N N -11.119 -33.562 27.949 3.453  0.669  7.377  HE1  SPP 55 
SPP HE2  2HE  H 0 1 N N N -11.243 -35.348 27.424 2.622  0.499  5.812  HE2  SPP 56 
SPP HE3  3HE  H 0 1 N N N -10.020 -34.449 26.730 2.368  1.957  6.801  HE3  SPP 57 
SPP HN   HN   H 0 1 N N N -1.925  -33.337 25.460 0.449  -1.581 -5.475 HN   SPP 58 
SPP HN3  HN3  H 0 1 N N N -7.692  -35.987 20.382 0.068  -1.340 0.732  HN3  SPP 59 
SPP HND  HND  H 0 1 N N N -12.259 -35.696 25.073 -0.893 0.994  7.093  HND  SPP 60 
# 
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 
SPP C2  C3   SING Y N 1  
SPP C2  N1   DOUB Y N 2  
SPP C2  N7   SING N N 3  
SPP C3  C4   DOUB Y N 4  
SPP C3  N    SING N N 5  
SPP C4  C5   SING Y N 6  
SPP C4  H4   SING N N 7  
SPP C5  C6   DOUB Y N 8  
SPP C5  H5   SING N N 9  
SPP C6  N1   SING Y N 10 
SPP C6  H6   SING N N 11 
SPP C8  C9   SING N N 12 
SPP C8  N7   SING N N 13 
SPP C8  H81  SING N N 14 
SPP C8  H82  SING N N 15 
SPP C9  N10  SING N N 16 
SPP C9  H91  SING N N 17 
SPP C9  H92  SING N N 18 
SPP C11 C12  SING N N 19 
SPP C11 N10  SING N N 20 
SPP C11 H111 SING N N 21 
SPP C11 H112 SING N N 22 
SPP C12 N7   SING N N 23 
SPP C12 H121 SING N N 24 
SPP C12 H122 SING N N 25 
SPP C   C14  SING N N 26 
SPP C   N10  SING N N 27 
SPP C   O    DOUB N N 28 
SPP C14 C15  DOUB Y N 29 
SPP C14 N13  SING Y N 30 
SPP C15 C21  SING Y N 31 
SPP C15 H15  SING N N 32 
SPP C16 C17  DOUB Y N 33 
SPP C16 C21  SING Y N 34 
SPP C16 H16  SING N N 35 
SPP C17 C18  SING Y N 36 
SPP C17 ND   SING N N 37 
SPP C18 C19  DOUB Y N 38 
SPP C18 H18  SING N N 39 
SPP C19 C20  SING Y N 40 
SPP C19 H19  SING N N 41 
SPP C20 C21  DOUB Y N 42 
SPP C20 N13  SING Y N 43 
SPP CA  CB   SING N N 44 
SPP CA  CC   SING N N 45 
SPP CA  N    SING N N 46 
SPP CA  HA   SING N N 47 
SPP CB  HB1  SING N N 48 
SPP CB  HB2  SING N N 49 
SPP CB  HB3  SING N N 50 
SPP CC  HC1  SING N N 51 
SPP CC  HC2  SING N N 52 
SPP CC  HC3  SING N N 53 
SPP CE  S    SING N N 54 
SPP CE  HE1  SING N N 55 
SPP CE  HE2  SING N N 56 
SPP CE  HE3  SING N N 57 
SPP N   HN   SING N N 58 
SPP N13 HN3  SING N N 59 
SPP ND  S    SING N N 60 
SPP ND  HND  SING N N 61 
SPP OS1 S    DOUB N N 62 
SPP OS2 S    DOUB 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 
SPP SMILES           ACDLabs              10.04 O=S(=O)(Nc1cc2cc(nc2cc1)C(=O)N4CCN(c3ncccc3NC(C)C)CC4)C                                                                                                
SPP InChI            InChI                1.02b InChI=1/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 
SPP InChIKey         InChI                1.02b WHBIGIKBNXZKFE-UHFFFAOYAY                                                                                                                              
SPP SMILES_CANONICAL CACTVS               3.341 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3                                                                                           
SPP SMILES           CACTVS               3.341 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3                                                                                           
SPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C                                                                                             
SPP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)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 
SPP "SYSTEMATIC NAME" ACDLabs              10.04 N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide 
SPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide       
# 
