data_Q6I
# 
_chem_comp.id                                    Q6I 
_chem_comp.name                                  "(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Br N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-08 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        389.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6I 
_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        7FWW 
_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 
Q6I C02  C1  C  0 1 Y N N 4.899  7.902  21.681 -2.238 -1.727 -0.773 C02  Q6I 1  
Q6I C04  C2  C  0 1 N N N 4.027  8.741  17.551 0.102  1.993  -0.571 C04  Q6I 2  
Q6I C05  C3  C  0 1 Y N N 5.917  8.254  22.534 -2.992 -2.464 -1.688 C05  Q6I 3  
Q6I C06  C4  C  0 1 Y N N 3.891  7.028  22.077 -2.044 -2.218 0.520  C06  Q6I 4  
Q6I C11  C5  C  0 1 Y N N 5.917  7.664  23.807 -3.540 -3.672 -1.310 C11  Q6I 5  
Q6I C13  C6  C  0 1 N N N 6.408  9.495  17.519 -2.109 2.632  -1.334 C13  Q6I 6  
Q6I C15  C7  C  0 1 Y N N 3.082  6.664  18.459 2.248  0.752  -0.322 C15  Q6I 7  
Q6I C16  C8  C  0 1 Y N N 1.593  8.514  17.875 0.516  0.437  1.331  C16  Q6I 8  
Q6I C17  C9  C  0 1 Y N N 4.915  6.775  24.200 -3.345 -4.153 -0.027 C17  Q6I 9  
Q6I C18  C10 C  0 1 N N N 7.025  8.591  16.494 -2.727 3.632  -0.353 C18  Q6I 10 
Q6I C19  C11 C  0 1 N N N 8.024  7.587  17.126 -3.142 2.994  1.015  C19  Q6I 11 
Q6I C20  C12 C  0 1 Y N N 1.954  5.927  18.830 3.053  -0.134 0.364  C20  Q6I 12 
Q6I C21  C13 C  0 1 Y N N 0.486  7.754  18.276 1.327  -0.455 2.001  C21  Q6I 13 
Q6I C22  C14 C  0 1 Y N N 0.693  6.447  18.707 2.594  -0.737 1.523  C22  Q6I 14 
Q6I N01  N1  N  0 1 N N N 4.773  8.466  20.388 -1.686 -0.530 -1.143 N01  Q6I 15 
Q6I C03  C15 C  0 1 N N N 5.633  8.213  19.494 -1.773 0.508  -0.344 C03  Q6I 16 
Q6I N07  N2  N  0 1 N N N 5.337  8.757  18.195 -1.206 1.716  -0.740 N07  Q6I 17 
Q6I S08  S1  S  0 1 N N N 7.061  7.244  19.778 -2.576 0.341  1.143  S08  Q6I 18 
Q6I C09  C16 C  0 1 Y N N 2.897  7.966  17.983 0.970  1.044  0.158  C09  Q6I 19 
Q6I O10  O1  O  0 1 N N N 3.917  9.517  16.625 0.568  3.022  -1.018 O10  Q6I 20 
Q6I C12  C17 C  0 1 Y N N 3.903  6.465  23.338 -2.598 -3.428 0.884  C12  Q6I 21 
Q6I C14  C18 C  0 1 N N N 7.405  6.565  18.147 -3.834 1.669  0.949  C14  Q6I 22 
Q6I BR23 BR1 BR 0 0 N N N 2.170  4.172  19.482 4.788  -0.527 -0.280 BR23 Q6I 23 
Q6I H24  H1  H  0 1 N N N 6.684  8.954  22.238 -3.146 -2.090 -2.689 H24  Q6I 24 
Q6I H25  H2  H  0 1 N N N 3.092  6.788  21.392 -1.462 -1.653 1.232  H25  Q6I 25 
Q6I H26  H3  H  0 1 N N N 6.711  7.903  24.499 -4.123 -4.244 -2.016 H26  Q6I 26 
Q6I H28  H4  H  0 1 N N N 5.993  10.387 17.027 -2.914 2.068  -1.806 H28  Q6I 27 
Q6I H29  H5  H  0 1 N N N 7.169  9.801  18.252 -1.578 3.188  -2.107 H29  Q6I 28 
Q6I H32  H6  H  0 1 N N N 4.072  6.239  18.538 2.607  1.222  -1.226 H32  Q6I 29 
Q6I H33  H7  H  0 1 N N N 1.454  9.512  17.486 -0.473 0.655  1.705  H33  Q6I 30 
Q6I H34  H8  H  0 1 N N N 4.940  6.333  25.185 -3.777 -5.100 0.264  H34  Q6I 31 
Q6I H35  H9  H  0 1 N N N 6.225  8.027  15.992 -2.004 4.425  -0.162 H35  Q6I 32 
Q6I H36  H10 H  0 1 N N N 7.560  9.206  15.755 -3.610 4.074  -0.815 H36  Q6I 33 
Q6I H38  H11 H  0 1 N N N 8.797  8.165  17.653 -2.243 2.876  1.619  H38  Q6I 34 
Q6I H37  H12 H  0 1 N N N 8.488  7.012  16.311 -3.802 3.694  1.528  H37  Q6I 35 
Q6I H39  H13 H  0 1 N N N -0.509 8.174  18.251 0.972  -0.934 2.901  H39  Q6I 36 
Q6I H40  H14 H  0 1 N N N -0.159 5.829  18.950 3.228  -1.431 2.056  H40  Q6I 37 
Q6I H27  H15 H  0 1 N N N 3.119  5.786  23.639 -2.450 -3.809 1.884  H27  Q6I 38 
Q6I H31  H16 H  0 1 N N N 8.111  5.730  18.266 -4.567 1.599  1.753  H31  Q6I 39 
Q6I H30  H17 H  0 1 N N N 6.460  6.190  17.726 -4.333 1.564  -0.014 H30  Q6I 40 
# 
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 
Q6I N01 C02  SING N N 1  
Q6I N01 C03  DOUB N N 2  
Q6I C02 C05  DOUB Y N 3  
Q6I C02 C06  SING Y N 4  
Q6I C03 N07  SING N N 5  
Q6I C03 S08  SING N N 6  
Q6I C04 N07  SING N N 7  
Q6I C04 C09  SING N N 8  
Q6I C04 O10  DOUB N N 9  
Q6I C05 C11  SING Y N 10 
Q6I C06 C12  DOUB Y N 11 
Q6I N07 C13  SING N N 12 
Q6I S08 C14  SING N N 13 
Q6I C09 C15  DOUB Y N 14 
Q6I C09 C16  SING Y N 15 
Q6I C11 C17  DOUB Y N 16 
Q6I C12 C17  SING Y N 17 
Q6I C13 C18  SING N N 18 
Q6I C14 C19  SING N N 19 
Q6I C15 C20  SING Y N 20 
Q6I C16 C21  DOUB Y N 21 
Q6I C18 C19  SING N N 22 
Q6I C20 C22  DOUB Y N 23 
Q6I C20 BR23 SING N N 24 
Q6I C21 C22  SING Y N 25 
Q6I C05 H24  SING N N 26 
Q6I C06 H25  SING N N 27 
Q6I C11 H26  SING N N 28 
Q6I C13 H28  SING N N 29 
Q6I C13 H29  SING N N 30 
Q6I C15 H32  SING N N 31 
Q6I C16 H33  SING N N 32 
Q6I C17 H34  SING N N 33 
Q6I C18 H35  SING N N 34 
Q6I C18 H36  SING N N 35 
Q6I C19 H38  SING N N 36 
Q6I C19 H37  SING N N 37 
Q6I C21 H39  SING N N 38 
Q6I C22 H40  SING N N 39 
Q6I C12 H27  SING N N 40 
Q6I C14 H31  SING N N 41 
Q6I C14 H30  SING N N 42 
# 
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 
Q6I SMILES           ACDLabs              12.01 "O=C(N1CCCCS\C1=N/c1ccccc1)c1cccc(Br)c1"                                                                                        
Q6I InChI            InChI                1.06  "InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18-" 
Q6I InChIKey         InChI                1.06  PHGWIHJDMHTLMX-ZZEZOPTASA-N                                                                                                     
Q6I SMILES_CANONICAL CACTVS               3.385 "Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccccc3"                                                                                          
Q6I SMILES           CACTVS               3.385 "Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccccc3"                                                                                          
Q6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)/N=C\2/N(CCCCS2)C(=O)c3cccc(c3)Br"                                                                                   
Q6I SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N=C2N(CCCCS2)C(=O)c3cccc(c3)Br"                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Q6I "SYSTEMATIC NAME" ACDLabs              12.01 "(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone"   
Q6I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-bromophenyl)-[(2~{Z})-2-phenylimino-1,3-thiazepan-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q6I "Create component" 2023-05-08 RCSB 
Q6I "Initial release"  2023-06-14 RCSB 
# 
