data_A1D6U
# 
_chem_comp.id                                    A1D6U 
_chem_comp.name                                  "~{N},~{N}-dimethyl-7-propan-2-yl-3-thia-5-aza-1,6-diazonia-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 Cu N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-03-15 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        312.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6U 
_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        8YG7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1D6U CU01 CU1 CU 0 0 N N N N N N -21.190 -35.845 -48.902 -0.061 0.787  -0.003 CU01 A1D6U 1  
A1D6U S003 S1  S  0 0 N N N N N N -22.729 -36.226 -50.148 1.576  1.706  0.091  S003 A1D6U 2  
A1D6U N007 N1  N  1 0 N N N N N N -20.093 -36.212 -50.431 0.250  -0.818 -0.108 N007 A1D6U 3  
A1D6U N008 N2  N  1 0 Y N N N N N -19.316 -35.585 -48.114 -1.565 1.094  -0.016 N008 A1D6U 4  
A1D6U N00C N3  N  0 0 N N N N N N -20.557 -36.536 -51.624 1.522  -0.849 -0.081 N00C A1D6U 5  
A1D6U N00E N4  N  0 0 N N N N N N -22.663 -36.970 -52.971 3.772  -0.062 0.025  N00E A1D6U 6  
A1D6U C00F C1  C  0 0 N N N N N N -18.815 -36.113 -50.249 -0.989 -1.209 -0.163 C00F A1D6U 7  
A1D6U C00G C2  C  0 0 Y N N N N N -18.337 -35.789 -49.022 -2.044 -0.177 -0.108 C00G A1D6U 8  
A1D6U C00J C3  C  0 0 N N N N N N -21.930 -36.610 -51.741 2.412  0.117  0.007  C00J A1D6U 9  
A1D6U C00L C4  C  0 0 Y N N N N N -19.046 -35.237 -46.818 -2.358 2.133  0.033  C00L A1D6U 10 
A1D6U C00O C5  C  0 0 N N N N N N -17.912 -36.421 -51.508 -1.338 -2.671 -0.274 C00O A1D6U 11 
A1D6U C00Q C6  C  0 0 Y N N N N N -17.738 -35.068 -46.370 -3.734 2.004  -0.005 C00Q A1D6U 12 
A1D6U C00T C7  C  0 0 Y N N N N N -17.001 -35.629 -48.583 -3.437 -0.355 -0.151 C00T A1D6U 13 
A1D6U C00U C8  C  0 0 N N N N N N -23.988 -36.403 -53.254 4.334  -1.412 -0.057 C00U A1D6U 14 
A1D6U C00V C9  C  0 0 Y N N N N N -16.723 -35.265 -47.278 -4.282 0.731  -0.098 C00V A1D6U 15 
A1D6U C00Y C10 C  0 0 N N N N N N -17.263 -37.808 -51.336 -0.055 -3.491 -0.428 C00Y A1D6U 16 
A1D6U C00Z C11 C  0 0 N N N N N N -22.088 -37.934 -53.926 4.661  1.098  0.127  C00Z A1D6U 17 
A1D6U C012 C12 C  0 0 N N N N N N -16.907 -35.310 -51.916 -2.079 -3.116 0.989  C012 A1D6U 18 
A1D6U H2   H2  H  0 1 N N N N N N -19.864 -35.090 -46.128 -1.926 3.120  0.106  H2   A1D6U 19 
A1D6U H3   H3  H  0 1 N N N N N N -18.610 -36.518 -52.353 -1.976 -2.828 -1.144 H3   A1D6U 20 
A1D6U H4   H4  H  0 1 N N N N N N -17.528 -34.792 -45.347 -4.370 2.875  0.037  H4   A1D6U 21 
A1D6U H5   H5  H  0 1 N N N N N N -16.189 -35.793 -49.276 -3.848 -1.350 -0.234 H5   A1D6U 22 
A1D6U H6   H6  H  0 1 N N N N N N -24.269 -35.707 -52.450 4.497  -1.674 -1.103 H6   A1D6U 23 
A1D6U H7   H7  H  0 1 N N N N N N -23.959 -35.863 -54.212 5.284  -1.443 0.477  H7   A1D6U 24 
A1D6U H8   H8  H  0 1 N N N N N N -24.729 -37.214 -53.312 3.641  -2.122 0.392  H8   A1D6U 25 
A1D6U H9   H9  H  0 1 N N N N N N -15.697 -35.134 -46.968 -5.353 0.595  -0.131 H9   A1D6U 26 
A1D6U H10  H10 H  0 1 N N N N N N -18.032 -38.540 -51.048 0.583  -3.335 0.442  H10  A1D6U 27 
A1D6U H11  H11 H  0 1 N N N N N N -16.800 -38.116 -52.285 -0.308 -4.549 -0.508 H11  A1D6U 28 
A1D6U H12  H12 H  0 1 N N N N N N -16.493 -37.758 -50.552 0.472  -3.175 -1.327 H12  A1D6U 29 
A1D6U H13  H13 H  0 1 N N N N N N -21.100 -38.260 -53.569 4.066  2.009  0.178  H13  A1D6U 30 
A1D6U H14  H14 H  0 1 N N N N N N -22.753 -38.806 -54.011 5.270  1.010  1.028  H14  A1D6U 31 
A1D6U H15  H15 H  0 1 N N N N N N -21.983 -37.456 -54.911 5.310  1.136  -0.748 H15  A1D6U 32 
A1D6U H16  H16 H  0 1 N N N N N N -17.440 -34.353 -52.020 -1.441 -2.959 1.859  H16  A1D6U 33 
A1D6U H17  H17 H  0 1 N N N N N N -16.131 -35.216 -51.142 -2.993 -2.532 1.099  H17  A1D6U 34 
A1D6U H18  H18 H  0 1 N N N N N N -16.438 -35.574 -52.875 -2.331 -4.173 0.909  H18  A1D6U 35 
# 
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 
A1D6U C00Z N00E SING N N 1  
A1D6U C00U N00E SING N N 2  
A1D6U N00E C00J SING N N 3  
A1D6U C012 C00O SING N N 4  
A1D6U C00J N00C DOUB N N 5  
A1D6U C00J S003 SING N N 6  
A1D6U N00C N007 SING N N 7  
A1D6U C00O C00Y SING N N 8  
A1D6U C00O C00F SING N N 9  
A1D6U N007 C00F DOUB N N 10 
A1D6U N007 CU01 SING N N 11 
A1D6U C00F C00G SING N N 12 
A1D6U S003 CU01 SING N N 13 
A1D6U C00G C00T DOUB Y N 14 
A1D6U C00G N008 SING Y N 15 
A1D6U CU01 N008 SING N N 16 
A1D6U C00T C00V SING Y N 17 
A1D6U N008 C00L DOUB Y N 18 
A1D6U C00V C00Q DOUB Y N 19 
A1D6U C00L C00Q SING Y N 20 
A1D6U C00L H2   SING N N 21 
A1D6U C00O H3   SING N N 22 
A1D6U C00Q H4   SING N N 23 
A1D6U C00T H5   SING N N 24 
A1D6U C00U H6   SING N N 25 
A1D6U C00U H7   SING N N 26 
A1D6U C00U H8   SING N N 27 
A1D6U C00V H9   SING N N 28 
A1D6U C00Y H10  SING N N 29 
A1D6U C00Y H11  SING N N 30 
A1D6U C00Y H12  SING N N 31 
A1D6U C00Z H13  SING N N 32 
A1D6U C00Z H14  SING N N 33 
A1D6U C00Z H15  SING N N 34 
A1D6U C012 H16  SING N N 35 
A1D6U C012 H17  SING N N 36 
A1D6U C012 H18  SING N N 37 
# 
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 
A1D6U InChI            InChI                1.06  "InChI=1S/C12H18N4S.Cu/c1-9(2)11(10-7-5-6-8-13-10)14-15-12(17)16(3)4;/h5-9H,1-4H3,(H,15,17);/q;+3/p-1/b14-11+;" 
A1D6U InChIKey         InChI                1.06  MMVNHFWKDOBSNA-JHGYPSGKSA-M                                                                                     
A1D6U SMILES_CANONICAL CACTVS               3.385 "CC(C)C1=[N+]2N=C(S[Cu]2[n+]3ccccc13)N(C)C"                                                                     
A1D6U SMILES           CACTVS               3.385 "CC(C)C1=[N+]2N=C(S[Cu]2[n+]3ccccc13)N(C)C"                                                                     
A1D6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C1=[N+]2N=C(S[Cu]2[n+]3c1cccc3)N(C)C"                                                                     
A1D6U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1=[N+]2N=C(S[Cu]2[n+]3c1cccc3)N(C)C"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1D6U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N},~{N}-dimethyl-7-propan-2-yl-3-thia-5-aza-1,6-diazonia-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6U "Create component" 2024-03-15 PDBC 
A1D6U "Initial release"  2025-03-12 RCSB 
# 
