data_MON
# 
_chem_comp.id                                    MON 
_chem_comp.name                                  4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 Cl N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-10 
_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                        485.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MON 
_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        1NDE 
_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 
MON C1   C1   C  0 1 Y N N 110.737 5.532  -105.359 -0.919 0.342  -4.470 C1   MON 1  
MON N2   N2   N  0 1 N N N 110.921 4.557  -104.453 -1.435 0.410  -5.749 N2   MON 2  
MON N3   N3   N  0 1 Y N N 109.606 6.262  -105.499 0.396  0.306  -4.285 N3   MON 3  
MON N4   N4   N  0 1 Y N N 111.641 5.956  -106.299 -1.738 0.317  -3.424 N4   MON 4  
MON C5   C5   C  0 1 N N N 112.151 3.792  -104.313 -2.896 0.441  -5.613 C5   MON 5  
MON C6   C6   C  0 1 N N N 109.918 4.144  -103.470 -1.094 -0.855 -6.409 C6   MON 6  
MON C7   C7   C  0 1 Y N N 109.371 7.253  -106.386 0.893  0.234  -3.054 C7   MON 7  
MON C8   C8   C  0 1 Y N N 111.433 6.941  -107.202 -1.241 0.250  -2.192 C8   MON 8  
MON C9   C9   C  0 1 N N N 112.177 2.368  -103.656 -3.542 0.394  -6.998 C9   MON 9  
MON C10  C10  C  0 1 N N N 109.856 2.697  -102.932 -1.740 -0.902 -7.794 C10  MON 10 
MON N11  N11  N  0 1 Y N N 110.303 7.517  -107.171 0.074  0.209  -2.008 N11  MON 11 
MON N12  N12  N  0 1 N N N 108.334 8.050  -106.627 2.259  0.192  -2.863 N12  MON 12 
MON S13  S13  S  0 1 N N N 112.239 7.705  -108.444 -2.327 0.218  -0.805 S13  MON 13 
MON N14  N14  N  0 1 N N N 111.193 2.255  -102.570 -3.202 -0.872 -7.659 N14  MON 14 
MON C15  C15  C  0 1 N N N 107.084 8.129  -106.006 2.807  0.119  -1.506 C15  MON 15 
MON C16  C16  C  0 1 N N N 113.652 7.907  -109.480 -1.117 0.129  0.538  C16  MON 16 
MON C17  C17  C  0 1 N N N 106.395 9.314  -106.732 4.335  0.084  -1.574 C17  MON 17 
MON C18  C18  C  0 1 N N N 112.546 8.653  -110.242 -1.849 0.089  1.881  C18  MON 18 
MON C19  C19  C  0 1 Y N N 105.090 9.503  -106.108 4.899  0.010  -0.179 C19  MON 19 
MON C20  C20  C  0 1 N N N 112.519 9.402  -111.548 -0.826 0.014  3.017  C20  MON 20 
MON C21  C21  C  0 1 Y N N 103.924 9.440  -106.873 5.127  -1.220 0.408  C21  MON 21 
MON C22  C22  C  0 1 Y N N 105.033 9.731  -104.716 5.186  1.172  0.512  C22  MON 22 
MON C23  C23  C  0 1 Y N N 110.991 9.803  -111.510 -1.547 -0.024 4.340  C23  MON 23 
MON C24  C24  C  0 1 Y N N 102.681 9.603  -106.235 5.643  -1.292 1.687  C24  MON 24 
MON C25  C25  C  0 1 Y N N 103.805 9.891  -104.092 5.698  1.106  1.793  C25  MON 25 
MON C26  C26  C  0 1 Y N N 110.536 11.132 -111.719 -1.908 -1.238 4.895  C26  MON 26 
MON C27  C27  C  0 1 Y N N 109.996 8.796  -111.230 -1.842 1.153  5.001  C27  MON 27 
MON C28  C28  C  0 1 Y N N 102.624 9.821  -104.837 5.933  -0.127 2.383  C28  MON 28 
MON C29  C29  C  0 1 Y N N 109.140 11.442 -111.657 -2.568 -1.275 6.108  C29  MON 29 
MON C30  C30  C  0 1 Y N N 108.620 9.116  -111.170 -2.507 1.118  6.212  C30  MON 30 
MON O31  O31  O  0 1 N N N 101.432 9.961  -104.206 6.441  -0.194 3.641  O31  MON 31 
MON C32  C32  C  0 1 Y N N 108.190 10.432 -111.382 -2.869 -0.096 6.768  C32  MON 32 
MON CL33 3CL3 CL 0 0 N N N 106.519 10.807 -111.306 -3.698 -0.141 8.292  CL33 MON 33 
MON H51  1H5  H  0 1 N N N 112.887 4.430  -103.770 -3.224 -0.419 -5.030 H51  MON 34 
MON H52  2H5  H  0 1 N N N 112.615 3.708  -105.323 -3.194 1.358  -5.105 H52  MON 35 
MON H61  1H6  H  0 1 N N N 108.913 4.400  -103.879 -0.012 -0.931 -6.511 H61  MON 36 
MON H62  2H6  H  0 1 N N N 109.994 4.831  -102.595 -1.461 -1.687 -5.809 H62  MON 37 
MON H91  1H9  H  0 1 N N N 113.201 2.099  -103.307 -4.625 0.470  -6.897 H91  MON 38 
MON H92  2H9  H  0 1 N N N 112.037 1.566  -104.417 -3.175 1.226  -7.599 H92  MON 39 
MON H101 1H10 H  0 0 N N N 109.363 2.002  -103.650 -1.442 -1.819 -8.303 H101 MON 40 
MON H102 2H10 H  0 0 N N N 109.135 2.592  -102.088 -1.412 -0.042 -8.377 H102 MON 41 
MON H12  H12  H  0 1 N N N 108.127 7.918  -107.617 2.857  0.210  -3.627 H12  MON 42 
MON H14  H14  H  0 1 N N N 111.520 2.748  -101.739 -3.578 -0.822 -8.594 H14  MON 43 
MON H151 1H15 H  0 0 N N N 107.125 8.227  -104.896 2.444  -0.783 -1.016 H151 MON 44 
MON H152 2H15 H  0 0 N N N 106.501 7.178  -106.017 2.489  0.994  -0.939 H152 MON 45 
MON H161 1H16 H  0 0 N N N 114.292 7.089  -109.885 -0.515 -0.772 0.426  H161 MON 46 
MON H162 2H16 H  0 0 N N N 114.637 8.329  -109.173 -0.470 1.005  0.503  H162 MON 47 
MON H171 1H17 H  0 0 N N N 106.335 9.174  -107.836 4.698  0.988  -2.065 H171 MON 48 
MON H172 2H17 H  0 0 N N N 107.014 10.241 -106.739 4.654  -0.789 -2.142 H172 MON 49 
MON H181 1H18 H  0 0 N N N 112.156 9.389  -109.500 -2.451 0.991  1.994  H181 MON 50 
MON H182 2H18 H  0 0 N N N 111.733 7.897  -110.347 -2.496 -0.786 1.917  H182 MON 51 
MON H201 1H20 H  0 0 N N N 112.878 8.857  -112.452 -0.179 0.890  2.982  H201 MON 52 
MON H202 2H20 H  0 0 N N N 113.257 10.228 -111.674 -0.224 -0.886 2.904  H202 MON 53 
MON H21  H21  H  0 1 N N N 103.984 9.265  -107.960 4.901  -2.127 -0.134 H21  MON 54 
MON H22  H22  H  0 1 N N N 105.954 9.785  -104.112 5.007  2.132  0.051  H22  MON 55 
MON H24  H24  H  0 1 N N N 101.753 9.560  -106.830 5.822  -2.253 2.145  H24  MON 56 
MON H25  H25  H  0 1 N N N 103.768 10.074 -103.005 5.922  2.014  2.333  H25  MON 57 
MON H26  H26  H  0 1 N N N 111.270 11.927 -111.930 -1.673 -2.158 4.380  H26  MON 58 
MON H27  H27  H  0 1 N N N 110.297 7.749  -111.056 -1.560 2.101  4.567  H27  MON 59 
MON H29  H29  H  0 1 N N N 108.791 12.475 -111.824 -2.851 -2.223 6.541  H29  MON 60 
MON H30  H30  H  0 1 N N N 107.875 8.332  -110.956 -2.741 2.038  6.727  H30  MON 61 
MON H31  H31  H  0 1 N N N 101.394 10.107 -103.268 7.404  -0.214 3.553  H31  MON 62 
# 
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 
MON C1  N2   SING N N 1  
MON C1  N3   DOUB Y N 2  
MON C1  N4   SING Y N 3  
MON N2  C5   SING N N 4  
MON N2  C6   SING N N 5  
MON N3  C7   SING Y N 6  
MON N4  C8   DOUB Y N 7  
MON C5  C9   SING N N 8  
MON C5  H51  SING N N 9  
MON C5  H52  SING N N 10 
MON C6  C10  SING N N 11 
MON C6  H61  SING N N 12 
MON C6  H62  SING N N 13 
MON C7  N11  DOUB Y N 14 
MON C7  N12  SING N N 15 
MON C8  N11  SING Y N 16 
MON C8  S13  SING N N 17 
MON C9  N14  SING N N 18 
MON C9  H91  SING N N 19 
MON C9  H92  SING N N 20 
MON C10 N14  SING N N 21 
MON C10 H101 SING N N 22 
MON C10 H102 SING N N 23 
MON N12 C15  SING N N 24 
MON N12 H12  SING N N 25 
MON S13 C16  SING N N 26 
MON N14 H14  SING N N 27 
MON C15 C17  SING N N 28 
MON C15 H151 SING N N 29 
MON C15 H152 SING N N 30 
MON C16 C18  SING N N 31 
MON C16 H161 SING N N 32 
MON C16 H162 SING N N 33 
MON C17 C19  SING N N 34 
MON C17 H171 SING N N 35 
MON C17 H172 SING N N 36 
MON C18 C20  SING N N 37 
MON C18 H181 SING N N 38 
MON C18 H182 SING N N 39 
MON C19 C21  DOUB Y N 40 
MON C19 C22  SING Y N 41 
MON C20 C23  SING N N 42 
MON C20 H201 SING N N 43 
MON C20 H202 SING N N 44 
MON C21 C24  SING Y N 45 
MON C21 H21  SING N N 46 
MON C22 C25  DOUB Y N 47 
MON C22 H22  SING N N 48 
MON C23 C26  DOUB Y N 49 
MON C23 C27  SING Y N 50 
MON C24 C28  DOUB Y N 51 
MON C24 H24  SING N N 52 
MON C25 C28  SING Y N 53 
MON C25 H25  SING N N 54 
MON C26 C29  SING Y N 55 
MON C26 H26  SING N N 56 
MON C27 C30  DOUB Y N 57 
MON C27 H27  SING N N 58 
MON C28 O31  SING N N 59 
MON C29 C32  DOUB Y N 60 
MON C29 H29  SING N N 61 
MON C30 C32  SING Y N 62 
MON C30 H30  SING N N 63 
MON O31 H31  SING N N 64 
MON C32 CL33 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 
MON SMILES           ACDLabs              10.04 Clc1ccc(cc1)CCCSc2nc(nc(n2)NCCc3ccc(O)cc3)N4CCNCC4                                                                                                                          
MON InChI            InChI                1.02b InChI=1/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)/f/h27H 
MON InChIKey         InChI                1.02b AIBKIFHSQQYXLG-LELJVTLKCI                                                                                                                                                   
MON SMILES_CANONICAL CACTVS               3.341 Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1                                                                                                                          
MON SMILES           CACTVS               3.341 Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1                                                                                                                          
MON SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O                                                                                                                          
MON SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O                                                                                                                          
# 
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 
MON "SYSTEMATIC NAME" ACDLabs              10.04 4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]ethyl}phenol 
MON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol   
# 
