data_SE3
# 
_chem_comp.id                                    SE3 
_chem_comp.name                                  "~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 Cl N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-15 
_chem_comp.pdbx_modified_date                    2023-07-28 
_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                        412.936 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SE3 
_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        8BYY 
_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 
SE3 C10  C1  C  0 1 Y N N -17.131 -22.172 2.721  -4.806 -1.934 1.547  C10  SE3 1  
SE3 C11  C2  C  0 1 Y N N -16.086 -21.529 1.997  -4.504 -0.634 1.900  C11  SE3 2  
SE3 C12  C3  C  0 1 N N N -16.458 -18.894 -1.419 -2.151 2.091  -0.480 C12  SE3 3  
SE3 C15  C4  C  0 1 Y N N -17.300 -20.785 -3.004 -0.074 0.930  -0.526 C15  SE3 4  
SE3 C16  C5  C  0 1 Y N N -17.950 -19.925 -3.920 1.148  0.779  0.111  C16  SE3 5  
SE3 C17  C6  C  0 1 Y N N -18.805 -20.504 -4.890 2.237  0.273  -0.593 C17  SE3 6  
SE3 C18  C7  C  0 1 Y N N -19.010 -21.885 -4.958 2.093  -0.079 -1.934 C18  SE3 7  
SE3 C19  C8  C  0 1 Y N N -18.341 -22.751 -4.031 0.873  0.075  -2.561 C19  SE3 8  
SE3 C20  C9  C  0 1 Y N N -17.499 -22.195 -3.067 -0.210 0.572  -1.861 C20  SE3 9  
SE3 C21  C10 C  0 1 Y N N -19.529 -19.597 -5.891 3.549  0.109  0.082  C21  SE3 10 
SE3 C22  C11 C  0 1 Y N N -20.235 -20.047 -7.072 3.747  0.426  1.377  C22  SE3 11 
SE3 C01  C12 C  0 1 N N N -14.462 -17.614 -1.161 -3.114 3.905  0.909  C01  SE3 12 
SE3 C02  C13 C  0 1 N N N -15.450 -18.479 -0.356 -3.382 2.546  0.260  C02  SE3 13 
SE3 C03  C14 C  0 1 N N N -15.990 -17.422 0.677  -4.549 2.671  -0.721 C03  SE3 14 
SE3 C05  C15 C  0 1 Y N N -16.310 -20.418 1.240  -4.024 0.251  0.943  C05  SE3 15 
SE3 C06  C16 C  0 1 Y N N -17.657 -19.929 1.173  -3.851 -0.175 -0.368 C06  SE3 16 
SE3 C07  C17 C  0 1 Y N N -18.694 -20.537 1.866  -4.155 -1.477 -0.715 C07  SE3 17 
SE3 C08  C18 C  0 1 Y N N -18.419 -21.662 2.621  -4.627 -2.358 0.242  C08  SE3 18 
SE3 C24  C19 C  0 1 Y N N -20.343 -17.594 -6.842 5.762  -0.461 0.223  C24  SE3 19 
SE3 C25  C20 C  0 1 Y N N -19.582 -18.144 -5.740 4.669  -0.390 -0.566 C25  SE3 20 
SE3 C26  C21 C  0 1 N N N -20.585 -16.144 -7.028 7.085  -0.948 -0.199 C26  SE3 21 
SE3 N04  N1  N  0 1 N N N -15.175 -19.725 0.466  -3.718 1.567  1.297  N04  SE3 22 
SE3 N14  N2  N  0 1 N N N -16.361 -20.243 -1.941 -1.172 1.439  0.178  N14  SE3 23 
SE3 N27  N3  N  0 1 N N N -20.211 -15.234 -5.999 8.130  -0.974 0.701  N27  SE3 24 
SE3 N28  N4  N  0 1 N N N -21.088 -15.803 -8.162 7.269  -1.356 -1.426 N28  SE3 25 
SE3 O13  O1  O  0 1 N N N -17.303 -18.096 -1.791 -2.040 2.312  -1.667 O13  SE3 26 
SE3 S23  S1  S  0 1 Y N N -20.852 -18.749 -7.810 5.359  0.110  1.836  S23  SE3 27 
SE3 CL09 CL1 CL 0 0 N N N -19.779 -22.513 3.502  -5.008 -3.993 -0.199 CL09 SE3 28 
SE3 H101 H1  H  0 0 N N N -16.926 -23.037 3.334  -5.178 -2.623 2.291  H101 SE3 29 
SE3 H111 H2  H  0 0 N N N -15.086 -21.934 2.050  -4.640 -0.305 2.920  H111 SE3 30 
SE3 H161 H3  H  0 0 N N N -17.799 -18.856 -3.881 1.255  1.053  1.150  H161 SE3 31 
SE3 H181 H4  H  0 0 N N N -19.670 -22.299 -5.706 2.937  -0.472 -2.483 H181 SE3 32 
SE3 H191 H5  H  0 0 N N N -18.487 -23.820 -4.078 0.763  -0.199 -3.600 H191 SE3 33 
SE3 H201 H6  H  0 0 N N N -16.994 -22.839 -2.362 -1.163 0.690  -2.356 H201 SE3 34 
SE3 H221 H7  H  0 0 N N N -20.332 -21.071 -7.402 2.989  0.827  2.034  H221 SE3 35 
SE3 H013 H8  H  0 0 N N N -13.669 -17.245 -0.494 -2.950 4.653  0.133  H013 SE3 36 
SE3 H011 H9  H  0 0 N N N -14.014 -18.219 -1.963 -3.971 4.194  1.517  H011 SE3 37 
SE3 H012 H10 H  0 0 N N N -14.997 -16.760 -1.601 -2.228 3.838  1.541  H012 SE3 38 
SE3 H033 H11 H  0 0 N N N -15.200 -17.182 1.404  -4.802 1.686  -1.113 H033 SE3 39 
SE3 H032 H12 H  0 0 N N N -16.288 -16.507 0.144  -5.414 3.089  -0.205 H032 SE3 40 
SE3 H031 H13 H  0 0 N N N -16.860 -17.838 1.206  -4.264 3.327  -1.543 H031 SE3 41 
SE3 H061 H14 H  0 0 N N N -17.870 -19.062 0.565  -3.479 0.511  -1.114 H061 SE3 42 
SE3 H071 H15 H  0 0 N N N -19.697 -20.139 1.817  -4.021 -1.808 -1.735 H071 SE3 43 
SE3 H251 H16 H  0 0 N N N -19.129 -17.576 -4.941 4.668  -0.692 -1.603 H251 SE3 44 
SE3 H041 H17 H  0 0 N N N -14.800 -20.406 -0.163 -3.728 1.833  2.230  H041 SE3 45 
SE3 H141 H18 H  0 0 N N N -15.644 -20.843 -1.585 -1.228 1.321  1.139  H141 SE3 46 
SE3 H272 H19 H  0 0 N N N -19.789 -15.575 -5.159 7.994  -0.670 1.613  H272 SE3 47 
SE3 H281 H21 H  0 0 N N N -21.190 -14.812 -8.244 8.141  -1.678 -1.704 H281 SE3 48 
SE3 H271 H22 H  0 0 N N N -20.371 -14.254 -6.116 9.002  -1.295 0.423  H271 SE3 49 
# 
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 
SE3 N28 C26  DOUB N N 1  
SE3 S23 C22  SING Y N 2  
SE3 S23 C24  SING Y N 3  
SE3 C22 C21  DOUB Y N 4  
SE3 C26 C24  SING N N 5  
SE3 C26 N27  SING N N 6  
SE3 C24 C25  DOUB Y N 7  
SE3 C21 C25  SING Y N 8  
SE3 C21 C17  SING N N 9  
SE3 C18 C17  DOUB Y N 10 
SE3 C18 C19  SING Y N 11 
SE3 C17 C16  SING Y N 12 
SE3 C19 C20  DOUB Y N 13 
SE3 C16 C15  DOUB Y N 14 
SE3 C20 C15  SING Y N 15 
SE3 C15 N14  SING N N 16 
SE3 N14 C12  SING N N 17 
SE3 O13 C12  DOUB N N 18 
SE3 C12 C02  SING N N 19 
SE3 C01 C02  SING N N 20 
SE3 C02 N04  SING N N 21 
SE3 C02 C03  SING N N 22 
SE3 N04 C05  SING N N 23 
SE3 C06 C05  DOUB Y N 24 
SE3 C06 C07  SING Y N 25 
SE3 C05 C11  SING Y N 26 
SE3 C07 C08  DOUB Y N 27 
SE3 C11 C10  DOUB Y N 28 
SE3 C08 C10  SING Y N 29 
SE3 C08 CL09 SING N N 30 
SE3 C10 H101 SING N N 31 
SE3 C11 H111 SING N N 32 
SE3 C16 H161 SING N N 33 
SE3 C18 H181 SING N N 34 
SE3 C19 H191 SING N N 35 
SE3 C20 H201 SING N N 36 
SE3 C22 H221 SING N N 37 
SE3 C01 H013 SING N N 38 
SE3 C01 H011 SING N N 39 
SE3 C01 H012 SING N N 40 
SE3 C03 H033 SING N N 41 
SE3 C03 H032 SING N N 42 
SE3 C03 H031 SING N N 43 
SE3 C06 H061 SING N N 44 
SE3 C07 H071 SING N N 45 
SE3 C25 H251 SING N N 46 
SE3 N04 H041 SING N N 47 
SE3 N14 H141 SING N N 48 
SE3 N27 H272 SING N N 49 
SE3 N28 H281 SING N N 50 
SE3 N27 H271 SING N N 51 
# 
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 
SE3 InChI            InChI                1.06  "InChI=1S/C21H21ClN4OS/c1-21(2,26-16-8-6-15(22)7-9-16)20(27)25-17-5-3-4-13(10-17)14-11-18(19(23)24)28-12-14/h3-12,26H,1-2H3,(H3,23,24)(H,25,27)" 
SE3 InChIKey         InChI                1.06  HSJWVLHTKFAHIV-UHFFFAOYSA-N                                                                                                                      
SE3 SMILES_CANONICAL CACTVS               3.385 "CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N"                                                                                            
SE3 SMILES           CACTVS               3.385 "CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N"                                                                                            
SE3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Nc3ccc(cc3)Cl)\N"                                                                                      
SE3 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Nc3ccc(cc3)Cl"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           SE3 
_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}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SE3 "Create component" 2022-12-15 PDBE 
SE3 "Modify formula"   2023-05-15 PDBE 
SE3 "Modify atom id"   2023-07-28 PDBE 
SE3 "Initial release"  2023-08-02 RCSB 
# 
