data_0I2
# 
_chem_comp.id                                    0I2 
_chem_comp.name                                  "(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-07 
_chem_comp.pdbx_modified_date                    2022-06-17 
_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                        357.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0I2 
_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        7ORS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
0I2 C02  C1  C 0 1 N N N 20.682 16.409 -6.704  4.990  -1.608 -0.859 C02  0I2 1  
0I2 C04  C2  C 0 1 Y N N 20.177 17.846 -6.673  3.765  -1.009 -0.307 C04  0I2 2  
0I2 C05  C3  C 0 1 Y N N 20.567 18.848 -7.621  3.368  0.267  -0.497 C05  0I2 3  
0I2 C06  C4  C 0 1 Y N N 19.871 20.168 -7.305  2.172  0.575  0.135  C06  0I2 4  
0I2 C07  C5  C 0 1 Y N N 19.033 20.013 -6.148  1.622  -0.448 0.821  C07  0I2 5  
0I2 C08  C6  C 0 1 N N N 18.158 21.099 -5.507  0.328  -0.367 1.589  C08  0I2 6  
0I2 C10  C7  C 0 1 N N N 16.550 20.655 -3.523  -2.048 -0.721 1.182  C10  0I2 7  
0I2 C12  C8  C 0 1 N N S 15.223 21.040 -4.192  -3.194 -1.089 0.276  C12  0I2 8  
0I2 C13  C9  C 0 1 N N N 14.094 21.037 -3.124  -4.444 -1.007 1.033  C13  0I2 9  
0I2 C14  C10 C 0 1 N N N 14.379 21.755 -1.790  -5.665 -1.407 0.181  C14  0I2 10 
0I2 C15  C11 C 0 1 N N N 14.779 23.236 -1.846  -6.023 -0.259 -0.723 C15  0I2 11 
0I2 C17  C12 C 0 1 N N N 14.808 23.586 -4.149  -4.011 -0.768 -2.040 C17  0I2 12 
0I2 C18  C13 C 0 1 N N N 15.220 22.360 -4.971  -3.192 -0.145 -0.943 C18  0I2 13 
0I2 C20  C14 C 0 1 Y N N 20.073 21.433 -8.130  1.548  1.919  0.063  C20  0I2 14 
0I2 C21  C15 C 0 1 Y N N 20.311 22.653 -7.516  2.304  3.056  0.340  C21  0I2 15 
0I2 C22  C16 C 0 1 Y N N 20.503 23.790 -8.287  1.719  4.305  0.271  C22  0I2 16 
0I2 C23  C17 C 0 1 Y N N 20.456 23.713 -9.675  0.385  4.428  -0.072 C23  0I2 17 
0I2 C24  C18 C 0 1 Y N N 20.214 22.486 -10.294 -0.370 3.303  -0.348 C24  0I2 18 
0I2 C25  C19 C 0 1 Y N N 20.022 21.347 -9.519  0.206  2.050  -0.288 C25  0I2 19 
0I2 N01  N1  N 0 1 N N N 21.437 15.982 -7.861  5.286  -2.932 -0.606 N01  0I2 20 
0I2 N03  N2  N 0 1 N N N 20.414 15.583 -5.777  5.796  -0.887 -1.594 N03  0I2 21 
0I2 N09  N3  N 0 1 N N N 17.863 20.670 -4.150  -0.786 -0.724 0.708  N09  0I2 22 
0I2 O11  O1  O 0 1 N N N 16.548 20.244 -2.420  -2.260 -0.423 2.339  O11  0I2 23 
0I2 O16  O2  O 0 1 N N N 15.532 23.632 -2.956  -5.390 -0.347 -2.015 O16  0I2 24 
0I2 S19  S1  S 0 1 Y N N 19.145 18.484 -5.581  2.588  -1.848 0.693  S19  0I2 25 
0I2 H051 H1  H 0 0 N N N 21.254 18.691 -8.440  3.928  0.981  -1.083 H051 0I2 26 
0I2 H082 H2  H 0 0 N N N 18.699 22.057 -5.490  0.362  -1.058 2.431  H082 0I2 27 
0I2 H081 H3  H 0 0 N N N 17.224 21.215 -6.077  0.188  0.649  1.959  H081 0I2 28 
0I2 H121 H4  H 0 0 N N N 14.982 20.242 -4.910  -3.057 -2.113 -0.071 H121 0I2 29 
0I2 H131 H5  H 0 0 N N N 13.212 21.516 -3.575  -4.380 -1.671 1.895  H131 0I2 30 
0I2 H132 H6  H 0 0 N N N 13.863 19.987 -2.891  -4.578 0.016  1.385  H132 0I2 31 
0I2 H142 H7  H 0 0 N N N 13.468 21.684 -1.178  -5.419 -2.283 -0.421 H142 0I2 32 
0I2 H141 H8  H 0 0 N N N 15.197 21.213 -1.294  -6.506 -1.638 0.834  H141 0I2 33 
0I2 H151 H9  H 0 0 N N N 15.368 23.458 -0.944  -7.104 -0.244 -0.860 H151 0I2 34 
0I2 H152 H10 H 0 0 N N N 13.855 23.833 -1.837  -5.716 0.672  -0.246 H152 0I2 35 
0I2 H172 H11 H 0 0 N N N 15.008 24.498 -4.731  -3.577 -0.495 -3.002 H172 0I2 36 
0I2 H171 H12 H 0 0 N N N 13.734 23.526 -3.920  -3.972 -1.852 -1.933 H171 0I2 37 
0I2 H181 H13 H 0 0 N N N 16.235 22.532 -5.358  -3.627 0.815  -0.663 H181 0I2 38 
0I2 H182 H14 H 0 0 N N N 14.519 22.260 -5.813  -2.169 0.002  -1.289 H182 0I2 39 
0I2 H211 H15 H 0 0 N N N 20.347 22.718 -6.439  3.346  2.961  0.609  H211 0I2 40 
0I2 H221 H16 H 0 0 N N N 20.690 24.739 -7.807  2.304  5.187  0.486  H221 0I2 41 
0I2 H231 H17 H 0 0 N N N 20.606 24.600 -10.272 -0.069 5.407  -0.124 H231 0I2 42 
0I2 H241 H18 H 0 0 N N N 20.176 22.421 -11.371 -1.411 3.405  -0.616 H241 0I2 43 
0I2 H251 H19 H 0 0 N N N 19.833 20.396 -9.995  -0.384 1.172  -0.504 H251 0I2 44 
0I2 H012 H20 H 0 0 N N N 21.749 15.035 -7.933  4.686  -3.468 -0.064 H012 0I2 45 
0I2 H031 H22 H 0 0 N N N 19.851 15.994 -5.060  5.586  0.042  -1.775 H031 0I2 46 
0I2 H091 H23 H 0 0 N N N 18.634 20.356 -3.596  -0.616 -0.963 -0.216 H091 0I2 47 
0I2 H011 H24 H 0 0 N N N 21.647 16.634 -8.590  6.094  -3.326 -0.970 H011 0I2 48 
# 
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 
0I2 C24 C23  DOUB Y N 1  
0I2 C24 C25  SING Y N 2  
0I2 C23 C22  SING Y N 3  
0I2 C25 C20  DOUB Y N 4  
0I2 C22 C21  DOUB Y N 5  
0I2 C20 C21  SING Y N 6  
0I2 C20 C06  SING N N 7  
0I2 N01 C02  SING N N 8  
0I2 C05 C06  SING Y N 9  
0I2 C05 C04  DOUB Y N 10 
0I2 C06 C07  DOUB Y N 11 
0I2 C02 C04  SING N N 12 
0I2 C02 N03  DOUB N N 13 
0I2 C04 S19  SING Y N 14 
0I2 C07 S19  SING Y N 15 
0I2 C07 C08  SING N N 16 
0I2 C08 N09  SING N N 17 
0I2 C18 C12  SING N N 18 
0I2 C18 C17  SING N N 19 
0I2 C12 C10  SING N N 20 
0I2 C12 C13  SING N N 21 
0I2 N09 C10  SING N N 22 
0I2 C17 O16  SING N N 23 
0I2 C10 O11  DOUB N N 24 
0I2 C13 C14  SING N N 25 
0I2 O16 C15  SING N N 26 
0I2 C15 C14  SING N N 27 
0I2 C05 H051 SING N N 28 
0I2 C08 H082 SING N N 29 
0I2 C08 H081 SING N N 30 
0I2 C12 H121 SING N N 31 
0I2 C13 H131 SING N N 32 
0I2 C13 H132 SING N N 33 
0I2 C14 H142 SING N N 34 
0I2 C14 H141 SING N N 35 
0I2 C15 H151 SING N N 36 
0I2 C15 H152 SING N N 37 
0I2 C17 H172 SING N N 38 
0I2 C17 H171 SING N N 39 
0I2 C18 H181 SING N N 40 
0I2 C18 H182 SING N N 41 
0I2 C21 H211 SING N N 42 
0I2 C22 H221 SING N N 43 
0I2 C23 H231 SING N N 44 
0I2 C24 H241 SING N N 45 
0I2 C25 H251 SING N N 46 
0I2 N01 H012 SING N N 47 
0I2 N03 H031 SING N N 48 
0I2 N09 H091 SING N N 49 
0I2 N01 H011 SING N N 50 
# 
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 
0I2 InChI            InChI                1.03  "InChI=1S/C19H23N3O2S/c20-18(21)16-11-15(13-5-2-1-3-6-13)17(25-16)12-22-19(23)14-7-4-9-24-10-8-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,20,21)(H,22,23)/t14-/m0/s1" 
0I2 InChIKey         InChI                1.03  PNAIELPBQAVLCK-AWEZNQCLSA-N                                                                                                                                   
0I2 SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1sc(CNC(=O)[C@H]2CCCOCC2)c(c1)c3ccccc3"                                                                                                               
0I2 SMILES           CACTVS               3.385 "NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c3ccccc3"                                                                                                                
0I2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc(c(s1)CNC(=O)[C@H]2CCCOCC2)c3ccccc3)/N"                                                                                                         
0I2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(sc2CNC(=O)C3CCCOCC3)C(=N)N"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           0I2 
_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        "(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0I2 "Create component" 2021-06-07 PDBE 
0I2 "Initial release"  2022-06-22 RCSB 
# 
