data_E5O
# 
_chem_comp.id                                    E5O 
_chem_comp.name                                  "2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 Br Cu N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-10-18 
_chem_comp.pdbx_modified_date                    2025-11-11 
_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                        393.793 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E5O 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6L4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
E5O C4  C1  C  0  1 Y N N N N N 4.968 9.427  9.791  -1.794 -0.612 -0.191 C4  E5O 1  
E5O N4  N1  N  1  1 Y N N N N N 3.571 9.487  9.441  -1.147 0.348  -0.872 N4  E5O 2  
E5O C1  C2  C  0  1 Y N N N N N 2.995 10.614 9.071  -1.704 0.949  -1.893 C1  E5O 3  
E5O C2  C3  C  0  1 Y N N N N N 3.733 11.774 8.986  -3.002 0.629  -2.263 C2  E5O 4  
E5O N5  N2  N  0  1 Y N N N N N 5.010 11.825 9.267  -3.674 -0.285 -1.581 N5  E5O 5  
E5O C3  C4  C  0  1 Y N N N N N 5.683 10.748 9.672  -3.115 -0.911 -0.567 C3  E5O 6  
E5O C5  C5  C  0  1 N N N N N N 7.065 11.175 9.898  -3.896 -1.949 0.197  C5  E5O 7  
E5O C6  C6  C  0  1 N N N N N N 8.185 10.335 10.362 -4.753 -1.263 1.262  C6  E5O 8  
E5O C7  C7  C  0  1 N N N N N N 5.490 8.060  10.209 -0.945 -1.189 0.859  C7  E5O 9  
E5O N1  N3  N  1  1 N N N N N N 4.549 7.142  10.205 0.323  -0.999 0.621  N1  E5O 10 
E5O C8  C8  C  0  1 N N N N N N 6.859 7.554  10.642 -1.476 -1.914 2.069  C8  E5O 11 
E5O N2  N4  N  0  1 N N N N N N 4.718 5.857  10.628 1.541  -1.341 0.629  N2  E5O 12 
E5O CU  CU1 CU -2 0 N N R N N N 2.253 7.865  9.544  0.252  0.460  -0.128 CU  E5O 13 
E5O C9  C9  C  0  1 N N N N N N 3.693 5.021  10.643 2.459  -0.972 -0.240 C9  E5O 14 
E5O S   S1  S  0  1 N N N N N N 2.147 5.542  10.121 1.710  0.210  -1.351 S   E5O 15 
E5O N3  N5  N  0  1 N N N N N N 3.965 3.848  11.064 3.756  -1.414 -0.284 N3  E5O 16 
E5O C10 C10 C  0  1 N N N N N N 2.953 2.821  11.121 4.231  -2.391 0.699  C10 E5O 17 
E5O C11 C11 C  0  1 N N N N N N 5.287 3.387  11.513 4.667  -0.910 -1.315 C11 E5O 18 
E5O H1  H1  H  0  1 N N N N N N 1.941 10.628 8.834  -1.154 1.695  -2.447 H1  E5O 19 
E5O H2  H2  H  0  1 N N N N N N 3.236 12.681 8.674  -3.463 1.125  -3.104 H2  E5O 20 
E5O H3  H3  H  0  1 N N N N N N 7.398 11.584 8.933  -4.541 -2.497 -0.491 H3  E5O 21 
E5O H4  H4  H  0  1 N N N N N N 6.994 11.988 10.636 -3.206 -2.642 0.677  H4  E5O 22 
E5O H5  H5  H  0  1 N N N N N N 9.097 10.946 10.433 -5.239 -2.018 1.880  H5  E5O 23 
E5O H6  H6  H  0  1 N N N N N N 7.945 9.918  11.351 -4.121 -0.633 1.887  H6  E5O 24 
E5O H7  H7  H  0  1 N N N N N N 8.348 9.514  9.648  -5.512 -0.648 0.777  H7  E5O 25 
E5O H8  H8  H  0  1 N N N N N N 6.800 6.477  10.860 -1.653 -2.960 1.817  H8  E5O 26 
E5O H9  H9  H  0  1 N N N N N N 7.585 7.725  9.834  -0.747 -1.854 2.877  H9  E5O 27 
E5O H10 H10 H  0  1 N N N N N N 7.181 8.094  11.545 -2.411 -1.453 2.387  H10 E5O 28 
E5O H11 H11 H  0  1 N N N N N N 3.394 1.892  11.511 4.066  -3.399 0.318  H11 E5O 29 
E5O H12 H12 H  0  1 N N N N N N 2.138 3.146  11.784 5.295  -2.240 0.877  H12 E5O 30 
E5O H13 H13 H  0  1 N N N N N N 2.555 2.642  10.111 3.684  -2.261 1.633  H13 E5O 31 
E5O H14 H14 H  0  1 N N N N N N 5.224 2.333  11.820 4.140  -0.198 -1.949 H14 E5O 32 
E5O H15 H15 H  0  1 N N N N N N 6.009 3.486  10.689 5.515  -0.415 -0.840 H15 E5O 33 
E5O H16 H16 H  0  1 N N N N N N 5.618 3.998  12.366 5.025  -1.742 -1.921 H16 E5O 34 
E5O BR1 BR1 BR 0  0 N Y N N N N ?     ?      ?      0.430  2.060  1.058  BR1 E5O 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 
E5O C2  C1  DOUB Y N 1  
E5O C2  N5  SING Y N 2  
E5O C1  N4  SING Y N 3  
E5O N5  C3  DOUB Y N 4  
E5O N4  CU  SING N N 5  
E5O N4  C4  DOUB Y N 6  
E5O CU  S   SING N N 7  
E5O C3  C4  SING Y N 8  
E5O C3  C5  SING N N 9  
E5O C4  C7  SING N N 10 
E5O C5  C6  SING N N 11 
E5O S   C9  SING N N 12 
E5O N1  C7  DOUB N N 13 
E5O N1  N2  SING N N 14 
E5O C7  C8  SING N N 15 
E5O N2  C9  DOUB N N 16 
E5O C9  N3  SING N N 17 
E5O N3  C10 SING N N 18 
E5O N3  C11 SING N N 19 
E5O C1  H1  SING N N 20 
E5O C2  H2  SING N N 21 
E5O C5  H3  SING N N 22 
E5O C5  H4  SING N N 23 
E5O C6  H5  SING N N 24 
E5O C6  H6  SING N N 25 
E5O C6  H7  SING N N 26 
E5O C8  H8  SING N N 27 
E5O C8  H9  SING N N 28 
E5O C8  H10 SING N N 29 
E5O C10 H11 SING N N 30 
E5O C10 H12 SING N N 31 
E5O C10 H13 SING N N 32 
E5O C11 H14 SING N N 33 
E5O C11 H15 SING N N 34 
E5O C11 H16 SING N N 35 
E5O CU  N1  SING N N 36 
E5O CU  BR1 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 
E5O InChI            InChI                1.03  "InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;;" 
E5O InChIKey         InChI                1.03  NRJWSXGYYTZDRJ-JPMXUBAOSA-L                                                                                                 
E5O SMILES_CANONICAL CACTVS               3.385 "CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C"                                                                           
E5O SMILES           CACTVS               3.385 "CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C"                                                                             
E5O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br"                                                                         
E5O SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           E5O 
_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        "2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-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 
E5O "Create component"         2019-10-18 PDBJ 
E5O "Initial release"          2020-10-21 RCSB 
E5O "Modify leaving atom flag" 2025-11-11 RCSB 
# 
