data_A72
# 
_chem_comp.id                                    A72 
_chem_comp.name                                  "TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H36 N4 Pt" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-10 
_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                        431.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A72 
_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        2DYW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
A72 C12  C12  C  0 1 N N N -5.925  26.202 5.051  ? ? ? C12  A72 1  
A72 C13  C13  C  0 1 N N N -6.522  25.618 6.335  ? ? ? C13  A72 2  
A72 C14  C14  C  0 1 N N N -8.042  25.367 6.388  ? ? ? C14  A72 3  
A72 C15  C15  C  0 1 N N N -8.942  26.626 6.375  ? ? ? C15  A72 4  
A72 C16  C16  C  0 1 N N N -10.459 26.313 6.464  ? ? ? C16  A72 5  
A72 C17  C17  C  0 1 N N N -11.392 27.538 6.491  ? ? ? C17  A72 6  
A72 N18  N18  N  0 1 N N N -12.790 27.230 6.886  ? ? ? N18  A72 7  
A72 N19  N19  N  0 1 N N N -13.189 29.158 8.893  ? ? ? N19  A72 8  
A72 N20  N20  N  0 1 N N N -15.128 28.130 5.629  ? ? ? N20  A72 9  
A72 PT   PT   PT 0 0 N N N -14.019 28.732 7.158  ? ? ? PT   A72 10 
A72 N21  N21  N  0 1 N N N -15.284 30.200 7.482  ? ? ? N21  A72 11 
A72 C22  C22  C  0 1 N N N -14.809 31.466 6.852  ? ? ? C22  A72 12 
A72 C23  C23  C  0 1 N N N -16.027 32.373 6.534  ? ? ? C23  A72 13 
A72 C24  C24  C  0 1 N N N -16.830 32.916 7.740  ? ? ? C24  A72 14 
A72 C25  C25  C  0 1 N N N -18.365 32.898 7.541  ? ? ? C25  A72 15 
A72 C26  C26  C  0 1 N N N -19.206 32.913 8.847  ? ? ? C26  A72 16 
A72 C27  C27  C  0 1 N N N -19.337 31.503 9.489  ? ? ? C27  A72 17 
A72 H121 1H12 H  0 0 N N N -6.722  26.342 4.306  ? ? ? H121 A72 18 
A72 H122 2H12 H  0 0 N N N -5.456  27.172 5.273  ? ? ? H122 A72 19 
A72 H123 3H12 H  0 0 N N N -5.168  25.511 4.652  ? ? ? H123 A72 20 
A72 H131 1H13 H  0 0 N N N -6.037  24.643 6.492  ? ? ? H131 A72 21 
A72 H132 2H13 H  0 0 N N N -6.343  26.389 7.099  ? ? ? H132 A72 22 
A72 H141 1H14 H  0 0 N N N -8.306  24.767 5.504  ? ? ? H141 A72 23 
A72 H142 2H14 H  0 0 N N N -8.230  24.875 7.354  ? ? ? H142 A72 24 
A72 H151 1H15 H  0 0 N N N -8.671  27.248 7.241  ? ? ? H151 A72 25 
A72 H152 2H15 H  0 0 N N N -8.773  27.133 5.414  ? ? ? H152 A72 26 
A72 H161 1H16 H  0 0 N N N -10.725 25.715 5.580  ? ? ? H161 A72 27 
A72 H162 2H16 H  0 0 N N N -10.607 25.797 7.424  ? ? ? H162 A72 28 
A72 H171 1H17 H  0 0 N N N -10.986 28.257 7.217  ? ? ? H171 A72 29 
A72 H172 2H17 H  0 0 N N N -11.430 27.932 5.465  ? ? ? H172 A72 30 
A72 H181 1H18 H  0 0 N N N -13.179 26.668 6.156  ? ? ? H181 A72 31 
A72 H182 2H18 H  0 0 N N N -12.712 26.798 7.785  ? ? ? H182 A72 32 
A72 H191 1H19 H  0 0 N N N -12.198 29.230 8.780  ? ? ? H191 A72 33 
A72 H192 2H19 H  0 0 N N N -13.550 30.027 9.231  ? ? ? H192 A72 34 
A72 H193 3H19 H  0 0 N N N -13.398 28.433 9.549  ? ? ? H193 A72 35 
A72 H201 1H20 H  0 0 N N N -16.078 28.029 5.925  ? ? ? H201 A72 36 
A72 H202 2H20 H  0 0 N N N -15.078 28.807 4.895  ? ? ? H202 A72 37 
A72 H203 3H20 H  0 0 N N N -14.787 27.251 5.296  ? ? ? H203 A72 38 
A72 H211 1H21 H  0 0 N N N -16.172 29.956 7.091  ? ? ? H211 A72 39 
A72 H212 2H21 H  0 0 N N N -15.359 30.344 8.469  ? ? ? H212 A72 40 
A72 H221 1H22 H  0 0 N N N -14.133 31.989 7.544  ? ? ? H221 A72 41 
A72 H222 2H22 H  0 0 N N N -14.271 31.233 5.921  ? ? ? H222 A72 42 
A72 H231 1H23 H  0 0 N N N -15.645 33.244 5.982  ? ? ? H231 A72 43 
A72 H232 2H23 H  0 0 N N N -16.730 31.733 5.981  ? ? ? H232 A72 44 
A72 H241 1H24 H  0 0 N N N -16.595 32.290 8.613  ? ? ? H241 A72 45 
A72 H242 2H24 H  0 0 N N N -16.538 33.969 7.869  ? ? ? H242 A72 46 
A72 H251 1H25 H  0 0 N N N -18.635 33.794 6.962  ? ? ? H251 A72 47 
A72 H252 2H25 H  0 0 N N N -18.598 31.948 7.037  ? ? ? H252 A72 48 
A72 H261 1H26 H  0 0 N N N -18.714 33.580 9.570  ? ? ? H261 A72 49 
A72 H262 2H26 H  0 0 N N N -20.218 33.260 8.590  ? ? ? H262 A72 50 
A72 H271 1H27 H  0 0 N N N -19.368 30.740 8.697  ? ? ? H271 A72 51 
A72 H272 2H27 H  0 0 N N N -18.473 31.317 10.144 ? ? ? H272 A72 52 
A72 H273 3H27 H  0 0 N N N -20.263 31.454 10.081 ? ? ? H273 A72 53 
# 
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 
A72 C12 H121 SING N N 1  
A72 C12 H122 SING N N 2  
A72 C12 H123 SING N N 3  
A72 C12 C13  SING N N 4  
A72 C13 H131 SING N N 5  
A72 C13 H132 SING N N 6  
A72 C13 C14  SING N N 7  
A72 C14 H141 SING N N 8  
A72 C14 H142 SING N N 9  
A72 C14 C15  SING N N 10 
A72 C15 H151 SING N N 11 
A72 C15 H152 SING N N 12 
A72 C15 C16  SING N N 13 
A72 C16 H161 SING N N 14 
A72 C16 H162 SING N N 15 
A72 C16 C17  SING N N 16 
A72 C17 H171 SING N N 17 
A72 C17 H172 SING N N 18 
A72 C17 N18  SING N N 19 
A72 N18 H181 SING N N 20 
A72 N18 H182 SING N N 21 
A72 N18 PT   SING N N 22 
A72 N19 PT   SING N N 23 
A72 N19 H191 SING N N 24 
A72 N19 H192 SING N N 25 
A72 N19 H193 SING N N 26 
A72 N20 PT   SING N N 27 
A72 N20 H201 SING N N 28 
A72 N20 H202 SING N N 29 
A72 N20 H203 SING N N 30 
A72 PT  N21  SING N N 31 
A72 N21 H211 SING N N 32 
A72 N21 H212 SING N N 33 
A72 N21 C22  SING N N 34 
A72 C22 H221 SING N N 35 
A72 C22 H222 SING N N 36 
A72 C22 C23  SING N N 37 
A72 C23 H231 SING N N 38 
A72 C23 H232 SING N N 39 
A72 C23 C24  SING N N 40 
A72 C24 H241 SING N N 41 
A72 C24 H242 SING N N 42 
A72 C24 C25  SING N N 43 
A72 C25 H251 SING N N 44 
A72 C25 H252 SING N N 45 
A72 C25 C26  SING N N 46 
A72 C26 H261 SING N N 47 
A72 C26 H262 SING N N 48 
A72 C26 C27  SING N N 49 
A72 C27 H271 SING N N 50 
A72 C27 H272 SING N N 51 
A72 C27 H273 SING N N 52 
# 
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 
A72 InChI            InChI                1.02b InChI=1/2C6H15N.2H3N.Pt/c2*1-2-3-4-5-6-7;;;/h2*2-7H2,1H3;2*1H3;/rC12H36N4Pt/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12,15-16H2,1-2,13-14H3 
A72 InChIKey         InChI                1.02b NUTMYZMYJGWOSL-UQOFFHLGAM                                                                                                                        
A72 SMILES_CANONICAL CACTVS               3.341 N|[Pt](|N)(|NCCCCCC)|NCCCCCC                                                                                                                     
A72 SMILES           CACTVS               3.341 N|[Pt](|N)(|NCCCCCC)|NCCCCCC                                                                                                                     
A72 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC                                                                                                         
A72 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC                                                                                                         
# 
