data_2PT
# 
_chem_comp.id                                    2PT 
_chem_comp.name                                  1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C20 H30 N6 Pt S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     2004-10-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        581.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PT 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
2PT S    S    S  0 1 N N N -2.528 0.566  4.386  ? ? ? S    2PT 1  
2PT N6   N6   N  0 1 N N N -4.845 -0.562 3.458  ? ? ? N6   2PT 2  
2PT N7   N7   N  0 1 N N N -4.150 -1.175 5.546  ? ? ? N7   2PT 3  
2PT N8   N8   N  0 1 N N N -4.074 0.040  -0.180 ? ? ? N8   2PT 4  
2PT N9   N9   N  1 1 Y N N -0.467 0.177  -2.191 ? ? ? N9   2PT 5  
2PT C7   C7   C  0 1 N N R -3.960 -0.456 4.449  ? ? ? C7   2PT 6  
2PT C8   C8   C  0 1 N N N -4.780 0.174  2.181  ? ? ? C8   2PT 7  
2PT C9   C9   C  0 1 N N N -4.559 -0.737 0.969  ? ? ? C9   2PT 8  
2PT C10  C10  C  0 1 Y N N -2.861 0.082  -0.784 ? ? ? C10  2PT 9  
2PT C11  C11  C  0 1 Y N N -2.845 0.427  -2.162 ? ? ? C11  2PT 10 
2PT C12  C12  C  0 1 Y N N -4.037 0.686  -2.873 ? ? ? C12  2PT 11 
2PT C13  C13  C  0 1 Y N N -3.997 1.010  -4.237 ? ? ? C13  2PT 12 
2PT C14  C14  C  0 1 Y N N -2.771 1.086  -4.909 ? ? ? C14  2PT 13 
2PT C15  C15  C  0 1 Y N N -1.582 0.829  -4.218 ? ? ? C15  2PT 14 
2PT C16  C16  C  0 1 Y N N -1.624 0.498  -2.856 ? ? ? C16  2PT 15 
2PT C17  C17  C  0 1 Y N N -0.432 -0.200 -0.870 ? ? ? C17  2PT 16 
2PT C18  C18  C  0 1 Y N N 0.800  -0.509 -0.273 ? ? ? C18  2PT 17 
2PT C19  C19  C  0 1 Y N N 0.856  -0.832 1.086  ? ? ? C19  2PT 18 
2PT C20  C20  C  0 1 Y N N -0.319 -0.827 1.844  ? ? ? C20  2PT 19 
2PT C21  C21  C  0 1 Y N N -1.548 -0.521 1.245  ? ? ? C21  2PT 20 
2PT C22  C22  C  0 1 Y N N -1.631 -0.216 -0.128 ? ? ? C22  2PT 21 
2PT C23  C23  C  0 1 N N N -6.026 -1.433 3.564  ? ? ? C23  2PT 22 
2PT C24  C24  C  0 1 N N N -3.253 -1.169 6.704  ? ? ? C24  2PT 23 
2PT C5   C5   C  0 1 N N N -5.051 4.408  5.372  ? ? ? C5   2PT 24 
2PT C6   C6   C  0 1 N N N -4.657 5.196  4.125  ? ? ? C6   2PT 25 
2PT N5   N5   N  0 1 N N N -3.255 4.821  3.750  ? ? ? N5   2PT 26 
2PT PT   PT   PT 2 0 N N N -2.979 2.806  4.102  ? ? ? PT   2PT 27 
2PT N4   N4   N  0 1 N N N -4.660 2.988  5.179  ? ? ? N4   2PT 28 
2PT H7N  NH7  H  0 1 N N N -4.967 -1.766 5.595  ? ? ? H7N  2PT 29 
2PT H8   H8   H  0 1 N N N -4.835 0.464  -0.686 ? ? ? H8   2PT 30 
2PT H9   H9   H  0 1 N N N 0.403  0.199  -2.706 ? ? ? H9   2PT 31 
2PT H7   H7   H  0 1 N N N -4.066 0.266  3.606  ? ? ? H7   2PT 32 
2PT H81  H81  H  0 1 N N N -3.987 0.911  2.185  ? ? ? H81  2PT 33 
2PT H82  H82  H  0 1 N N N -5.724 0.705  2.049  ? ? ? H82  2PT 34 
2PT H91  H91  H  0 1 N N N -3.921 -1.589 1.190  ? ? ? H91  2PT 35 
2PT H92  H92  H  0 1 N N N -5.530 -1.139 0.680  ? ? ? H92  2PT 36 
2PT H12  H12  H  0 1 N N N -5.009 0.638  -2.410 ? ? ? H12  2PT 37 
2PT H13  H13  H  0 1 N N N -4.916 1.202  -4.770 ? ? ? H13  2PT 38 
2PT H14  H14  H  0 1 N N N -2.738 1.337  -5.958 ? ? ? H14  2PT 39 
2PT H15  H15  H  0 1 N N N -0.637 0.882  -4.739 ? ? ? H15  2PT 40 
2PT H18  H18  H  0 1 N N N 1.708  -0.499 -0.858 ? ? ? H18  2PT 41 
2PT H19  H19  H  0 1 N N N 1.801  -1.079 1.544  ? ? ? H19  2PT 42 
2PT H20  H20  H  0 1 N N N -0.280 -1.063 2.897  ? ? ? H20  2PT 43 
2PT H21  H21  H  0 1 N N N -2.401 -0.529 1.889  ? ? ? H21  2PT 44 
2PT H231 1H23 H  0 0 N N N -5.704 -2.468 3.674  ? ? ? H231 2PT 45 
2PT H232 2H23 H  0 0 N N N -6.646 -1.345 2.672  ? ? ? H232 2PT 46 
2PT H233 3H23 H  0 0 N N N -6.616 -1.138 4.432  ? ? ? H233 2PT 47 
2PT H241 1H24 H  0 0 N N N -2.260 -1.503 6.399  ? ? ? H241 2PT 48 
2PT H242 2H24 H  0 0 N N N -3.646 -1.849 7.460  ? ? ? H242 2PT 49 
2PT H243 3H24 H  0 0 N N N -3.195 -0.162 7.118  ? ? ? H243 2PT 50 
2PT H51  H51  H  0 1 N N N -4.543 4.824  6.243  ? ? ? H51  2PT 51 
2PT H52  H52  H  0 1 N N N -6.129 4.481  5.519  ? ? ? H52  2PT 52 
2PT H61  H61  H  0 1 N N N -4.711 6.265  4.335  ? ? ? H61  2PT 53 
2PT H62  H62  H  0 1 N N N -5.335 4.955  3.305  ? ? ? H62  2PT 54 
2PT HN51 1HN5 H  0 0 N N N -3.103 5.016  2.781  ? ? ? HN51 2PT 55 
2PT H41  H41  H  0 1 N N N -4.510 2.574  6.077  ? ? ? H41  2PT 56 
2PT HN52 2HN5 H  0 0 N N N -2.607 5.351  4.297  ? ? ? HN52 2PT 57 
2PT H42  H42  H  0 1 N N N -5.397 2.530  4.681  ? ? ? H42  2PT 58 
# 
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 
2PT S   C7   SING N N 1  
2PT S   PT   SING N N 2  
2PT N6  C7   SING N N 3  
2PT N6  C8   SING N N 4  
2PT N6  C23  SING N N 5  
2PT N7  C7   SING N N 6  
2PT N7  C24  SING N N 7  
2PT N7  H7N  SING N N 8  
2PT N8  C9   SING N N 9  
2PT N8  C10  SING N N 10 
2PT N8  H8   SING N N 11 
2PT N9  C16  DOUB Y N 12 
2PT N9  C17  SING Y N 13 
2PT N9  H9   SING N N 14 
2PT C7  H7   SING N N 15 
2PT C8  C9   SING N N 16 
2PT C8  H81  SING N N 17 
2PT C8  H82  SING N N 18 
2PT C9  H91  SING N N 19 
2PT C9  H92  SING N N 20 
2PT C10 C11  DOUB Y N 21 
2PT C10 C22  SING Y N 22 
2PT C11 C12  SING Y N 23 
2PT C11 C16  SING Y N 24 
2PT C12 C13  DOUB Y N 25 
2PT C12 H12  SING N N 26 
2PT C13 C14  SING Y N 27 
2PT C13 H13  SING N N 28 
2PT C14 C15  DOUB Y N 29 
2PT C14 H14  SING N N 30 
2PT C15 C16  SING Y N 31 
2PT C15 H15  SING N N 32 
2PT C17 C18  SING Y N 33 
2PT C17 C22  DOUB Y N 34 
2PT C18 C19  DOUB Y N 35 
2PT C18 H18  SING N N 36 
2PT C19 C20  SING Y N 37 
2PT C19 H19  SING N N 38 
2PT C20 C21  DOUB Y N 39 
2PT C20 H20  SING N N 40 
2PT C21 C22  SING Y N 41 
2PT C21 H21  SING N N 42 
2PT C23 H231 SING N N 43 
2PT C23 H232 SING N N 44 
2PT C23 H233 SING N N 45 
2PT C24 H241 SING N N 46 
2PT C24 H242 SING N N 47 
2PT C24 H243 SING N N 48 
2PT C5  C6   SING N N 49 
2PT C5  N4   SING N N 50 
2PT C5  H51  SING N N 51 
2PT C5  H52  SING N N 52 
2PT C6  N5   SING N N 53 
2PT C6  H61  SING N N 54 
2PT C6  H62  SING N N 55 
2PT N5  PT   SING N N 56 
2PT N5  HN51 SING N N 57 
2PT N5  HN52 SING N N 58 
2PT PT  N4   SING N N 59 
2PT N4  H41  SING N N 60 
2PT N4  H42  SING N N 61 
# 
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 
2PT InChI            InChI                1.02b 
;InChI=1/C18H22N4S.C2H8N2.Pt/c1-19-18(23)22(2)12-11-20-17-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)17;3-1-2-4;/h3-10,18-19,23H,11-12H2,1-2H3,(H,20,21);1-4H2;/q;;+3/f/h23h,20-21H;;/rC20H29N6PtS/c1-21-20(28-27-23-11-12-24-27)26(2)14-13-22-19-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)19/h3-10,20-21H,11-14,23-24H2,1-2H3,(H,22,25)/q+2/p+1/fC20H30N6PtS/h22,25H/q+3
;
2PT InChIKey         InChI                1.02b SXFZOCBUBHTYOH-SAYVVZJICL 
2PT SMILES_CANONICAL CACTVS               3.341 CN[C@@H](S[Pt++]|1|NCCN|1)N(C)CCNc2c3ccccc3[nH+]c4ccccc24 
2PT SMILES           CACTVS               3.341 CN[CH](S[Pt++]|1|NCCN|1)N(C)CCNc2c3ccccc3[nH+]c4ccccc24 
2PT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC(N(C)CCNc1c2ccccc2[nH+]c3c1cccc3)S[Pt+2]4[NH2]CC[NH2]4 
2PT SMILES           "OpenEye OEToolkits" 1.5.0 CNC(N(C)CCNc1c2ccccc2[nH+]c3c1cccc3)S[Pt+2]4[NH2]CC[NH2]4 
# 
