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 H29 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                    2016-04-13 
_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                        580.627 
_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        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_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  -2.528 0.566  4.386  S    2PT 1  
2PT N6   N6   N  0 1 N N N -4.845 -0.562 3.458  -4.845 -0.562 3.458  N6   2PT 2  
2PT N7   N7   N  0 1 N N N -4.150 -1.175 5.546  -4.150 -1.175 5.546  N7   2PT 3  
2PT N8   N8   N  0 1 N N N -4.074 0.040  -0.180 -4.074 0.040  -0.180 N8   2PT 4  
2PT N9   N9   N  1 1 Y N N -0.467 0.177  -2.191 -0.467 0.177  -2.191 N9   2PT 5  
2PT C7   C7   C  0 1 N N N -3.960 -0.456 4.449  -3.960 -0.456 4.449  C7   2PT 6  
2PT C8   C8   C  0 1 N N N -4.780 0.174  2.181  -4.780 0.174  2.181  C8   2PT 7  
2PT C9   C9   C  0 1 N N N -4.559 -0.737 0.969  -4.559 -0.737 0.969  C9   2PT 8  
2PT C10  C10  C  0 1 Y N N -2.861 0.082  -0.784 -2.861 0.082  -0.784 C10  2PT 9  
2PT C11  C11  C  0 1 Y N N -2.845 0.427  -2.162 -2.845 0.427  -2.162 C11  2PT 10 
2PT C12  C12  C  0 1 Y N N -4.037 0.686  -2.873 -4.037 0.686  -2.873 C12  2PT 11 
2PT C13  C13  C  0 1 Y N N -3.997 1.010  -4.237 -3.997 1.010  -4.237 C13  2PT 12 
2PT C14  C14  C  0 1 Y N N -2.771 1.086  -4.909 -2.771 1.086  -4.909 C14  2PT 13 
2PT C15  C15  C  0 1 Y N N -1.582 0.829  -4.218 -1.582 0.829  -4.218 C15  2PT 14 
2PT C16  C16  C  0 1 Y N N -1.624 0.498  -2.856 -1.624 0.498  -2.856 C16  2PT 15 
2PT C17  C17  C  0 1 Y N N -0.432 -0.200 -0.870 -0.432 -0.200 -0.870 C17  2PT 16 
2PT C18  C18  C  0 1 Y N N 0.800  -0.509 -0.273 0.800  -0.509 -0.273 C18  2PT 17 
2PT C19  C19  C  0 1 Y N N 0.856  -0.832 1.086  0.856  -0.832 1.086  C19  2PT 18 
2PT C20  C20  C  0 1 Y N N -0.319 -0.827 1.844  -0.319 -0.827 1.844  C20  2PT 19 
2PT C21  C21  C  0 1 Y N N -1.548 -0.521 1.245  -1.548 -0.521 1.245  C21  2PT 20 
2PT C22  C22  C  0 1 Y N N -1.631 -0.216 -0.128 -1.631 -0.216 -0.128 C22  2PT 21 
2PT C23  C23  C  0 1 N N N -6.026 -1.433 3.564  -6.026 -1.433 3.564  C23  2PT 22 
2PT C24  C24  C  0 1 N N N -3.253 -1.169 6.704  -3.253 -1.169 6.704  C24  2PT 23 
2PT C5   C5   C  0 1 N N N -5.051 4.408  5.372  -5.051 4.408  5.372  C5   2PT 24 
2PT C6   C6   C  0 1 N N N -4.657 5.196  4.125  -4.657 5.196  4.125  C6   2PT 25 
2PT N5   N5   N  0 1 N N N -3.255 4.821  3.750  -3.255 4.821  3.750  N5   2PT 26 
2PT PT   PT   PT 2 0 N N N -2.979 2.806  4.102  -2.979 2.806  4.102  PT   2PT 27 
2PT N4   N4   N  0 1 N N N -4.660 2.988  5.179  -4.660 2.988  5.179  N4   2PT 28 
2PT H7N  H7N  H  0 1 N N N -4.960 -1.761 5.586  -4.960 -1.761 5.586  H7N  2PT 29 
2PT H8   H8   H  0 1 N N N -4.699 -0.212 -0.919 -4.699 -0.212 -0.919 H8   2PT 30 
2PT H9   H9   H  0 1 N N N 0.396  0.220  -2.694 0.396  0.220  -2.694 H9   2PT 31 
2PT H81  H81  H  0 1 N N N -5.726 0.717  2.042  -5.727 0.717  2.042  H81  2PT 32 
2PT H82  H82  H  0 1 N N N -3.949 0.893  2.234  -3.949 0.893  2.234  H82  2PT 33 
2PT H91  H91  H  0 1 N N N -5.510 -1.221 0.702  -5.510 -1.221 0.702  H91  2PT 34 
2PT H92  H92  H  0 1 N N N -3.815 -1.506 1.225  -3.815 -1.506 1.225  H92  2PT 35 
2PT H12  H12  H  0 1 N N N -4.987 0.634  -2.362 -4.987 0.634  -2.362 H12  2PT 36 
2PT H13  H13  H  0 1 N N N -4.916 1.202  -4.771 -4.916 1.202  -4.771 H13  2PT 37 
2PT H14  H14  H  0 1 N N N -2.743 1.342  -5.958 -2.743 1.342  -5.958 H14  2PT 38 
2PT H15  H15  H  0 1 N N N -0.634 0.885  -4.732 -0.634 0.885  -4.732 H15  2PT 39 
2PT H18  H18  H  0 1 N N N 1.704  -0.497 -0.863 1.704  -0.497 -0.863 H18  2PT 40 
2PT H19  H19  H  0 1 N N N 1.800  -1.084 1.547  1.800  -1.084 1.547  H19  2PT 41 
2PT H20  H20  H  0 1 N N N -0.279 -1.060 2.898  -0.279 -1.061 2.898  H20  2PT 42 
2PT H21  H21  H  0 1 N N N -2.446 -0.519 1.845  -2.446 -0.519 1.845  H21  2PT 43 
2PT H231 H231 H  0 0 N N N -6.615 -1.367 2.637  -6.615 -1.367 2.637  H231 2PT 44 
2PT H232 H232 H  0 0 N N N -5.702 -2.473 3.719  -5.702 -2.473 3.719  H232 2PT 45 
2PT H233 H233 H  0 0 N N N -6.644 -1.111 4.415  -6.644 -1.111 4.415  H233 2PT 46 
2PT H241 H241 H  0 0 N N N -3.642 -1.852 7.474  -3.642 -1.852 7.474  H241 2PT 47 
2PT H242 H242 H  0 0 N N N -2.251 -1.500 6.393  -2.251 -1.500 6.393  H242 2PT 48 
2PT H243 H243 H  0 0 N N N -3.192 -0.150 7.115  -3.192 -0.150 7.115  H243 2PT 49 
2PT H51  H51  H  0 1 N N N -4.531 4.819  6.250  -4.531 4.819  6.250  H51  2PT 50 
2PT H52  H52  H  0 1 N N N -6.138 4.475  5.525  -6.138 4.475  5.525  H52  2PT 51 
2PT H61  H61  H  0 1 N N N -5.341 4.950  3.299  -5.341 4.950  3.299  H61  2PT 52 
2PT H62  H62  H  0 1 N N N -4.709 6.274  4.335  -4.709 6.274  4.335  H62  2PT 53 
2PT HN51 HN51 H  0 0 N N N -3.104 5.016  2.781  -3.104 5.016  2.781  HN51 2PT 54 
2PT H41  H41  H  0 1 N N N -4.515 2.569  6.075  -4.515 2.569  6.075  H41  2PT 55 
2PT HN52 HN52 H  0 0 N N N -2.608 5.349  4.301  -2.608 5.349  4.301  HN52 2PT 56 
2PT H42  H42  H  0 1 N N N -5.400 2.512  4.704  -5.400 2.512  4.704  H42  2PT 57 
# 
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   DOUB 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 C8  C9   SING N N 15 
2PT C8  H81  SING N N 16 
2PT C8  H82  SING N N 17 
2PT C9  H91  SING N N 18 
2PT C9  H92  SING N N 19 
2PT C10 C11  DOUB Y N 20 
2PT C10 C22  SING Y N 21 
2PT C11 C12  SING Y N 22 
2PT C11 C16  SING Y N 23 
2PT C12 C13  DOUB Y N 24 
2PT C12 H12  SING N N 25 
2PT C13 C14  SING Y N 26 
2PT C13 H13  SING N N 27 
2PT C14 C15  DOUB Y N 28 
2PT C14 H14  SING N N 29 
2PT C15 C16  SING Y N 30 
2PT C15 H15  SING N N 31 
2PT C17 C18  SING Y N 32 
2PT C17 C22  DOUB Y N 33 
2PT C18 C19  DOUB Y N 34 
2PT C18 H18  SING N N 35 
2PT C19 C20  SING Y N 36 
2PT C19 H19  SING N N 37 
2PT C20 C21  DOUB Y N 38 
2PT C20 H20  SING N N 39 
2PT C21 C22  SING Y N 40 
2PT C21 H21  SING N N 41 
2PT C23 H231 SING N N 42 
2PT C23 H232 SING N N 43 
2PT C23 H233 SING N N 44 
2PT C24 H241 SING N N 45 
2PT C24 H242 SING N N 46 
2PT C24 H243 SING N N 47 
2PT C5  C6   SING N N 48 
2PT C5  N4   SING N N 49 
2PT C5  H51  SING N N 50 
2PT C5  H52  SING N N 51 
2PT C6  N5   SING N N 52 
2PT C6  H61  SING N N 53 
2PT C6  H62  SING N N 54 
2PT N5  PT   SING N N 55 
2PT N5  HN51 SING N N 56 
2PT N5  HN52 SING N N 57 
2PT PT  N4   SING N N 58 
2PT N4  H41  SING N N 59 
2PT N4  H42  SING N N 60 
# 
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                1.03  "InChI=1S/C18H20N4S.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;/h3-10H,11-12H2,1-2H3,(H,19,23)(H,20,21);1-4H2;/q;;+2/p+1" 
2PT InChIKey         InChI                1.03  OKAPUBIJKIBDMC-UHFFFAOYSA-O                                                                                                                                            
2PT SMILES_CANONICAL CACTVS               3.385 "[Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3ccccc3[nH+]c4ccccc24"                                                                                                             
2PT SMILES           CACTVS               3.385 "[Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3ccccc3[nH+]c4ccccc24"                                                                                                             
2PT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=[S][Pt+2]1[NH2]CC[NH2]1)N(C)CCNc2c3ccccc3[nH+]c4c2cccc4"                                                                                                         
2PT SMILES           "OpenEye OEToolkits" 1.7.6 "CNC(=[S][Pt+2]1[NH2]CC[NH2]1)N(C)CCNc2c3ccccc3[nH+]c4c2cccc4"                                                                                                         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2PT "Create component"   2004-10-26 RCSB 
2PT "Other modification" 2016-04-13 RCSB 
# 
