data_S32
#

_chem_comp.id                                   S32
_chem_comp.name                                 "[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H38 Cu 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                    2017-05-02
_chem_comp.pdbx_modified_date                   2018-04-13
_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                       590.240
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S32
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       5VL8
_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
S32  O1   O1   O   0  1  N  N  N  14.245  29.343   -8.280  ?  ?  ?  O1   S32   1  
S32  C1   C1   C   0  1  N  N  N  15.579  29.334   -8.508  ?  ?  ?  C1   S32   2  
S32  N2   N1   N   0  1  N  N  N  16.062  29.111   -9.755  ?  ?  ?  N2   S32   3  
S32  N1   N2   N   0  1  N  N  N  16.493  29.426   -7.489  ?  ?  ?  N1   S32   4  
S32  C2   C2   C   0  1  N  N  R  17.819  29.364   -8.157  ?  ?  ?  C2   S32   5  
S32  C4   C3   C   0  1  N  N  S  17.526  29.175   -9.684  ?  ?  ?  C4   S32   6  
S32  C3   C4   C   0  1  N  N  N  18.561  28.100   -7.691  ?  ?  ?  C3   S32   7  
S32  S1   S1   S   0  1  N  N  N  17.978  26.702   -8.632  ?  ?  ?  S1   S32   8  
S32  C5   C5   C   0  1  N  N  S  18.117  27.812  -10.077  ?  ?  ?  C5   S32   9  
S32  C6   C6   C   0  1  N  N  N  17.509  27.145  -11.324  ?  ?  ?  C6   S32  10  
S32  C7   C7   C   0  1  N  N  N  18.345  26.060  -11.951  ?  ?  ?  C7   S32  11  
S32  C8   C8   C   0  1  N  N  N  17.676  25.405  -13.188  ?  ?  ?  C8   S32  12  
S32  C9   C9   C   0  1  N  N  N  18.396  24.142  -13.717  ?  ?  ?  C9   S32  13  
S32  C10  C10  C   0  1  N  N  N  19.753  24.551  -14.322  ?  ?  ?  C10  S32  14  
S32  O2   O2   O   0  1  N  N  N  19.806  25.670  -15.035  ?  ?  ?  O2   S32  15  
S32  N3   N3   N   0  1  N  N  N  20.871  23.721  -14.165  ?  ?  ?  N3   S32  16  
S32  C11  C11  C   0  1  N  N  N  22.023  23.937  -15.083  ?  ?  ?  C11  S32  17  
S32  C27  C12  C   0  1  N  N  N  23.012  25.041  -14.646  ?  ?  ?  C27  S32  18  
S32  C12  C13  C   0  1  N  N  N  23.983  25.040  -15.841  ?  ?  ?  C12  S32  19  
S32  C13  C14  C   0  1  N  N  N  25.466  26.328  -14.274  ?  ?  ?  C13  S32  20  
S32  C14  C15  C   0  1  N  N  N  26.496  27.434  -14.186  ?  ?  ?  C14  S32  21  
S32  C15  C16  C   0  1  Y  N  N  27.764  27.090  -14.953  ?  ?  ?  C15  S32  22  
S32  C19  C17  C   0  1  Y  N  N  28.998  27.058  -14.300  ?  ?  ?  C19  S32  23  
S32  C18  C18  C   0  1  Y  N  N  30.147  26.794  -15.072  ?  ?  ?  C18  S32  24  
S32  C17  C19  C   0  1  Y  N  N  30.094  26.560  -16.470  ?  ?  ?  C17  S32  25  
S32  C16  C20  C   0  1  Y  N  N  28.846  26.601  -17.129  ?  ?  ?  C16  S32  26  
S32  N5   N4   N   0  1  Y  N  N  27.698  26.859  -16.346  ?  ?  ?  N5   S32  27  
S32  CU1  CU1  CU  0  0  N  N  N  25.813  26.750  -17.233  ?  ?  ?  CU1  S32  28  
S32  N4   N5   N   0  1  N  N  N  24.555  26.439  -15.495  ?  ?  ?  N4   S32  29  
S32  C20  C21  C   0  1  N  N  N  23.771  27.711  -15.497  ?  ?  ?  C20  S32  30  
S32  C21  C22  C   0  1  N  N  N  22.842  28.106  -16.683  ?  ?  ?  C21  S32  31  
S32  C22  C23  C   0  1  Y  N  N  22.990  27.423  -18.079  ?  ?  ?  C22  S32  32  
S32  N6   N6   N   0  1  Y  N  N  24.214  26.916  -18.539  ?  ?  ?  N6   S32  33  
S32  C26  C24  C   0  1  Y  N  N  21.868  27.366  -18.947  ?  ?  ?  C26  S32  34  
S32  C25  C25  C   0  1  Y  N  N  21.971  26.750  -20.217  ?  ?  ?  C25  S32  35  
S32  C24  C26  C   0  1  Y  N  N  23.210  26.221  -20.653  ?  ?  ?  C24  S32  36  
S32  C23  C27  C   0  1  Y  N  N  24.344  26.294  -19.803  ?  ?  ?  C23  S32  37  
S32  O3   O3   O   0  1  N  N  N  26.201  24.559  -17.845  ?  ?  ?  O3   S32  38  
S32  H1   H1   H   0  1  N  N  N  15.518  28.935  -10.576  ?  ?  ?  H1   S32  39  
S32  H2   H2   H   0  1  N  N  N  16.307  29.515   -6.510  ?  ?  ?  H2   S32  40  
S32  H3   H3   H   0  1  N  N  N  18.417  30.270   -7.979  ?  ?  ?  H3   S32  41  
S32  H4   H4   H   0  1  N  N  N  17.951  29.995  -10.281  ?  ?  ?  H4   S32  42  
S32  H5   H5   H   0  1  N  N  N  18.366  27.931   -6.622  ?  ?  ?  H5   S32  43  
S32  H6   H6   H   0  1  N  N  N  19.642  28.227   -7.851  ?  ?  ?  H6   S32  44  
S32  H7   H7   H   0  1  N  N  N  19.197  27.938  -10.244  ?  ?  ?  H7   S32  45  
S32  H8   H8   H   0  1  N  N  N  17.345  27.927  -12.081  ?  ?  ?  H8   S32  46  
S32  H9   H9   H   0  1  N  N  N  16.543  26.705  -11.036  ?  ?  ?  H9   S32  47  
S32  H10  H10  H   0  1  N  N  N  18.525  25.279  -11.198  ?  ?  ?  H10  S32  48  
S32  H11  H11  H   0  1  N  N  N  19.305  26.496  -12.264  ?  ?  ?  H11  S32  49  
S32  H12  H12  H   0  1  N  N  N  17.649  26.149  -13.998  ?  ?  ?  H12  S32  50  
S32  H13  H13  H   0  1  N  N  N  16.648  25.124  -12.914  ?  ?  ?  H13  S32  51  
S32  H14  H14  H   0  1  N  N  N  17.778  23.662  -14.490  ?  ?  ?  H14  S32  52  
S32  H15  H15  H   0  1  N  N  N  18.560  23.437  -12.889  ?  ?  ?  H15  S32  53  
S32  H16  H16  H   0  1  N  N  N  20.894  23.010  -13.462  ?  ?  ?  H16  S32  54  
S32  H17  H17  H   0  1  N  N  N  21.625  24.208  -16.072  ?  ?  ?  H17  S32  55  
S32  H18  H18  H   0  1  N  N  N  22.580  22.991  -15.159  ?  ?  ?  H18  S32  56  
S32  H19  H19  H   0  1  N  N  N  23.523  24.780  -13.708  ?  ?  ?  H19  S32  57  
S32  H20  H20  H   0  1  N  N  N  22.510  26.013  -14.532  ?  ?  ?  H20  S32  58  
S32  H21  H21  H   0  1  N  N  N  23.474  25.006  -16.816  ?  ?  ?  H21  S32  59  
S32  H22  H22  H   0  1  N  N  N  24.734  24.238  -15.791  ?  ?  ?  H22  S32  60  
S32  H23  H23  H   0  1  N  N  N  24.841  26.361  -13.369  ?  ?  ?  H23  S32  61  
S32  H24  H24  H   0  1  N  N  N  25.994  25.364  -14.320  ?  ?  ?  H24  S32  62  
S32  H25  H25  H   0  1  N  N  N  26.753  27.598  -13.129  ?  ?  ?  H25  S32  63  
S32  H26  H26  H   0  1  N  N  N  26.065  28.355  -14.605  ?  ?  ?  H26  S32  64  
S32  H27  H27  H   0  1  N  N  N  29.070  27.230  -13.236  ?  ?  ?  H27  S32  65  
S32  H28  H28  H   0  1  N  N  N  31.108  26.769  -14.579  ?  ?  ?  H28  S32  66  
S32  H29  H29  H   0  1  N  N  N  30.998  26.353  -17.024  ?  ?  ?  H29  S32  67  
S32  H30  H30  H   0  1  N  N  N  28.771  26.441  -18.194  ?  ?  ?  H30  S32  68  
S32  H31  H31  H   0  1  N  N  N  24.504  28.525  -15.396  ?  ?  ?  H31  S32  69  
S32  H32  H32  H   0  1  N  N  N  23.132  27.680  -14.602  ?  ?  ?  H32  S32  70  
S32  H33  H33  H   0  1  N  N  N  22.983  29.185  -16.846  ?  ?  ?  H33  S32  71  
S32  H34  H34  H   0  1  N  N  N  21.811  27.917  -16.350  ?  ?  ?  H34  S32  72  
S32  H35  H35  H   0  1  N  N  N  20.928  27.796  -18.635  ?  ?  ?  H35  S32  73  
S32  H36  H36  H   0  1  N  N  N  21.102  26.683  -20.855  ?  ?  ?  H36  S32  74  
S32  H37  H37  H   0  1  N  N  N  23.292  25.764  -21.628  ?  ?  ?  H37  S32  75  
S32  H38  H38  H   0  1  N  N  N  25.292  25.881  -20.116  ?  ?  ?  H38  S32  76  
#   #
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
S32  C24  C25  DOUB  Y  N   1  
S32  C24  C23  SING  Y  N   2  
S32  C25  C26  SING  Y  N   3  
S32  C23  N6   DOUB  Y  N   4  
S32  C26  C22  DOUB  Y  N   5  
S32  N6   C22  SING  Y  N   6  
S32  N6   CU1  SING  N  N   7  
S32  C22  C21  SING  N  N   8  
S32  O3   CU1  SING  N  N   9  
S32  CU1  N5   SING  N  N  10  
S32  CU1  N4   SING  N  N  11  
S32  C16  C17  DOUB  Y  N  12  
S32  C16  N5   SING  Y  N  13  
S32  C21  C20  SING  N  N  14  
S32  C17  C18  SING  Y  N  15  
S32  N5   C15  DOUB  Y  N  16  
S32  C12  N4   SING  N  N  17  
S32  C12  C27  SING  N  N  18  
S32  C20  N4   SING  N  N  19  
S32  N4   C13  SING  N  N  20  
S32  C11  C27  SING  N  N  21  
S32  C11  N3   SING  N  N  22  
S32  C18  C19  DOUB  Y  N  23  
S32  O2   C10  DOUB  N  N  24  
S32  C15  C19  SING  Y  N  25  
S32  C15  C14  SING  N  N  26  
S32  C10  N3   SING  N  N  27  
S32  C10  C9   SING  N  N  28  
S32  C13  C14  SING  N  N  29  
S32  C9   C8   SING  N  N  30  
S32  C8   C7   SING  N  N  31  
S32  C7   C6   SING  N  N  32  
S32  C6   C5   SING  N  N  33  
S32  C5   C4   SING  N  N  34  
S32  C5   S1   SING  N  N  35  
S32  N2   C4   SING  N  N  36  
S32  N2   C1   SING  N  N  37  
S32  C4   C2   SING  N  N  38  
S32  S1   C3   SING  N  N  39  
S32  C1   O1   DOUB  N  N  40  
S32  C1   N1   SING  N  N  41  
S32  C2   C3   SING  N  N  42  
S32  C2   N1   SING  N  N  43  
S32  N2   H1   SING  N  N  44  
S32  N1   H2   SING  N  N  45  
S32  C2   H3   SING  N  N  46  
S32  C4   H4   SING  N  N  47  
S32  C3   H5   SING  N  N  48  
S32  C3   H6   SING  N  N  49  
S32  C5   H7   SING  N  N  50  
S32  C6   H8   SING  N  N  51  
S32  C6   H9   SING  N  N  52  
S32  C7   H10  SING  N  N  53  
S32  C7   H11  SING  N  N  54  
S32  C8   H12  SING  N  N  55  
S32  C8   H13  SING  N  N  56  
S32  C9   H14  SING  N  N  57  
S32  C9   H15  SING  N  N  58  
S32  N3   H16  SING  N  N  59  
S32  C11  H17  SING  N  N  60  
S32  C11  H18  SING  N  N  61  
S32  C27  H19  SING  N  N  62  
S32  C27  H20  SING  N  N  63  
S32  C12  H21  SING  N  N  64  
S32  C12  H22  SING  N  N  65  
S32  C13  H23  SING  N  N  66  
S32  C13  H24  SING  N  N  67  
S32  C14  H25  SING  N  N  68  
S32  C14  H26  SING  N  N  69  
S32  C19  H27  SING  N  N  70  
S32  C18  H28  SING  N  N  71  
S32  C17  H29  SING  N  N  72  
S32  C16  H30  SING  N  N  73  
S32  C20  H31  SING  N  N  74  
S32  C20  H32  SING  N  N  75  
S32  C21  H33  SING  N  N  76  
S32  C21  H34  SING  N  N  77  
S32  C26  H35  SING  N  N  78  
S32  C25  H36  SING  N  N  79  
S32  C24  H37  SING  N  N  80  
S32  C23  H38  SING  N  N  81  
#   #
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
S32  SMILES            ACDLabs               12.01  "O=C1NC2CSC(C2N1)CCCCC(NCCCN45CCc3ccccn3[Cu]4(n6c(CC5)cccc6)O)=O"  
S32  InChI             InChI                 1.03   "InChI=1S/C27H38N6O2S.Cu.H2O/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;1H2/q;+1;/p-1/t23-,24-,26-;;/m0../s1"  
S32  InChIKey          InChI                 1.03   PNZAMFOPABFOOE-KNJZPGARSA-M  
S32  SMILES_CANONICAL  CACTVS                3.385  "O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4"  
S32  SMILES            CACTVS                3.385  "O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4"  
S32  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6"  
S32  SMILES            "OpenEye OEToolkits"  2.0.6  "C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6"  
#
_pdbx_chem_comp_identifier.comp_id          S32
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
S32  "Create component"  2017-05-02  RCSB  
S32  "Initial release"   2018-04-18  RCSB  
##
