data_A1IV2
# 
_chem_comp.id                                    A1IV2 
_chem_comp.name                                  "[2,3-bis(chloranyl)phenyl]-[5-methoxy-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        447.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9HL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IV2 C1   C1  C  0 1 N N N N N N 172.449 194.190 175.975 -1.642 6.053  -0.160 C1   A1IV2 1  
A1IV2 C3   C2  C  0 1 Y N N N N N 170.981 193.964 177.887 -1.484 3.685  -0.008 C3   A1IV2 2  
A1IV2 C5   C3  C  0 1 Y N N N N N 169.475 193.805 179.753 0.624  2.689  -0.601 C5   A1IV2 3  
A1IV2 C6   C4  C  0 1 Y N N N N N 169.948 192.515 180.022 0.108  1.428  -0.330 C6   A1IV2 4  
A1IV2 C7   C5  C  0 1 Y N N N N N 170.936 191.939 179.211 -1.222 1.302  0.106  C7   A1IV2 5  
A1IV2 C8   C6  C  0 1 Y N N N N N 171.452 192.681 178.145 -2.014 2.440  0.266  C8   A1IV2 6  
A1IV2 C10  C7  C  0 1 N N N N N N 172.194 189.704 179.154 -2.734 -0.779 0.764  C10  A1IV2 7  
A1IV2 C11  C8  C  0 1 N N N N N N 171.633 188.787 178.092 -3.606 -1.111 -0.449 C11  A1IV2 8  
A1IV2 C13  C9  C  0 1 N N N N N N 173.407 187.132 178.047 -5.676 -0.790 0.766  C13  A1IV2 9  
A1IV2 C14  C10 C  0 1 N N N N N N 174.503 186.527 177.189 -6.936 -1.500 1.269  C14  A1IV2 10 
A1IV2 C16  C11 C  0 1 N N N N N N 173.272 186.953 175.237 -6.872 -2.983 -0.611 C16  A1IV2 11 
A1IV2 C19  C12 C  0 1 N N N N N N 170.301 189.234 181.659 -0.104 -2.256 0.045  C19  A1IV2 12 
A1IV2 C21  C13 C  0 1 N N N N N N 168.609 191.865 181.988 1.897  -0.149 -0.772 C21  A1IV2 13 
A1IV2 C23  C14 C  0 1 Y N N N N N 168.064 190.758 182.828 2.953  -0.318 0.246  C23  A1IV2 14 
A1IV2 C24  C15 C  0 1 Y N N N N N 168.492 190.617 184.146 2.679  -0.059 1.591  C24  A1IV2 15 
A1IV2 C25  C16 C  0 1 Y N N N N N 168.001 189.599 184.936 3.670  -0.219 2.537  C25  A1IV2 16 
A1IV2 C26  C17 C  0 1 Y N N N N N 167.082 188.715 184.419 4.934  -0.635 2.157  C26  A1IV2 17 
A1IV2 C27  C18 C  0 1 Y N N N N N 166.648 188.843 183.115 5.214  -0.895 0.827  C27  A1IV2 18 
A1IV2 C17  C19 C  0 1 N N N N N N 172.156 187.588 176.046 -5.610 -2.287 -1.133 C17  A1IV2 19 
A1IV2 C18  C20 C  0 1 Y N N N N N 170.360 190.464 180.817 -0.313 -0.764 -0.013 C18  A1IV2 20 
A1IV2 C29  C21 C  0 1 Y N N N N N 167.133 189.862 182.312 4.229  -0.744 -0.131 C29  A1IV2 21 
A1IV2 C4   C22 C  0 1 Y N N N N N 169.999 194.515 178.693 -0.166 3.806  -0.440 C4   A1IV2 22 
A1IV2 C9   C23 C  0 1 Y N N N N N 171.191 190.672 179.711 -1.453 -0.134 0.300  C9   A1IV2 23 
A1IV2 N12  N1  N  0 1 N N N N N N 172.683 188.156 177.289 -4.854 -1.740 0.003  N12  A1IV2 24 
A1IV2 N20  N2  N  0 1 Y N N N N N 169.587 191.602 180.990 0.638  0.151  -0.394 N20  A1IV2 25 
A1IV2 O15  O1  O  0 1 N N N N N N 173.952 185.951 176.000 -7.642 -2.052 0.154  O15  A1IV2 26 
A1IV2 O2   O2  O  0 1 N N N N N N 171.460 194.721 176.851 -2.253 4.797  0.140  O2   A1IV2 27 
A1IV2 O22  O3  O  0 1 N N N N N N 168.223 192.994 182.159 2.162  -0.280 -1.951 O22  A1IV2 28 
A1IV2 CL28 CL1 CL 0 0 N N N N N N 165.489 187.712 182.497 6.803  -1.416 0.362  CL28 A1IV2 29 
A1IV2 CL30 CL2 CL 0 0 N N N N N N 166.593 190.020 180.684 4.578  -1.078 -1.799 CL30 A1IV2 30 
A1IV2 H32  H1  H  0 1 N N N N N N 172.705 194.940 175.213 -0.781 6.203  0.492  H32  A1IV2 31 
A1IV2 H31  H2  H  0 1 N N N N N N 173.349 193.932 176.552 -1.315 6.060  -1.199 H31  A1IV2 32 
A1IV2 H33  H3  H  0 1 N N N N N N 172.057 193.287 175.484 -2.363 6.855  -0.000 H33  A1IV2 33 
A1IV2 H35  H4  H  0 1 N N N N N N 168.705 194.241 180.372 1.645  2.794  -0.937 H35  A1IV2 34 
A1IV2 H36  H5  H  0 1 N N N N N N 172.221 192.255 177.518 -3.037 2.346  0.601  H36  A1IV2 35 
A1IV2 H37  H6  H  0 1 N N N N N N 172.575 189.086 179.980 -3.270 -0.092 1.419  H37  A1IV2 36 
A1IV2 H38  H7  H  0 1 N N N N N N 173.023 190.278 178.714 -2.503 -1.695 1.308  H38  A1IV2 37 
A1IV2 H39  H8  H  0 1 N N N N N N 170.983 189.374 177.426 -3.836 -0.195 -0.993 H39  A1IV2 38 
A1IV2 H40  H9  H  0 1 N N N N N N 171.041 188.000 178.582 -3.070 -1.798 -1.104 H40  A1IV2 39 
A1IV2 H41  H10 H  0 1 N N N N N N 172.706 186.341 178.353 -5.960 0.044  0.124  H41  A1IV2 40 
A1IV2 H42  H11 H  0 1 N N N N N N 173.856 187.590 178.941 -5.106 -0.416 1.617  H42  A1IV2 41 
A1IV2 H44  H12 H  0 1 N N N N N N 175.021 185.745 177.763 -6.654 -2.300 1.953  H44  A1IV2 42 
A1IV2 H43  H13 H  0 1 N N N N N N 175.220 187.313 176.911 -7.575 -0.785 1.787  H43  A1IV2 43 
A1IV2 H45  H14 H  0 1 N N N N N N 173.991 187.732 174.943 -7.465 -3.340 -1.453 H45  A1IV2 44 
A1IV2 H46  H15 H  0 1 N N N N N N 172.844 186.490 174.335 -6.588 -3.826 0.019  H46  A1IV2 45 
A1IV2 H50  H16 H  0 1 N N N N N N 171.014 189.325 182.492 0.259  -2.534 1.034  H50  A1IV2 46 
A1IV2 H49  H17 H  0 1 N N N N N N 169.283 189.112 182.059 -1.049 -2.762 -0.151 H49  A1IV2 47 
A1IV2 H51  H18 H  0 1 N N N N N N 170.562 188.358 181.047 0.628  -2.549 -0.707 H51  A1IV2 48 
A1IV2 H52  H19 H  0 1 N N N N N N 169.214 191.310 184.552 1.694  0.267  1.889  H52  A1IV2 49 
A1IV2 H53  H20 H  0 1 N N N N N N 168.337 189.496 185.957 3.459  -0.018 3.577  H53  A1IV2 50 
A1IV2 H54  H21 H  0 1 N N N N N N 166.698 187.917 185.037 5.706  -0.758 2.903  H54  A1IV2 51 
A1IV2 H47  H22 H  0 1 N N N N N N 171.688 188.387 175.452 -4.992 -3.007 -1.669 H47  A1IV2 52 
A1IV2 H48  H23 H  0 1 N N N N N N 171.404 186.823 176.288 -5.892 -1.477 -1.806 H48  A1IV2 53 
A1IV2 H34  H24 H  0 1 N N N N N N 169.639 195.513 178.489 0.240  4.785  -0.651 H34  A1IV2 54 
# 
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 
A1IV2 C16  O15 SING N N 1  
A1IV2 C16  C17 SING N N 2  
A1IV2 C1   O2  SING N N 3  
A1IV2 O15  C14 SING N N 4  
A1IV2 C17  N12 SING N N 5  
A1IV2 O2   C3  SING N N 6  
A1IV2 C14  C13 SING N N 7  
A1IV2 N12  C13 SING N N 8  
A1IV2 N12  C11 SING N N 9  
A1IV2 C3   C8  DOUB Y N 10 
A1IV2 C3   C4  SING Y N 11 
A1IV2 C11  C10 SING N N 12 
A1IV2 C8   C7  SING Y N 13 
A1IV2 C4   C5  DOUB Y N 14 
A1IV2 C10  C9  SING N N 15 
A1IV2 C7   C9  SING Y N 16 
A1IV2 C7   C6  DOUB Y N 17 
A1IV2 C9   C18 DOUB Y N 18 
A1IV2 C5   C6  SING Y N 19 
A1IV2 C6   N20 SING Y N 20 
A1IV2 CL30 C29 SING N N 21 
A1IV2 C18  N20 SING Y N 22 
A1IV2 C18  C19 SING N N 23 
A1IV2 N20  C21 SING N N 24 
A1IV2 C21  O22 DOUB N N 25 
A1IV2 C21  C23 SING N N 26 
A1IV2 C29  C23 DOUB Y N 27 
A1IV2 C29  C27 SING Y N 28 
A1IV2 CL28 C27 SING N N 29 
A1IV2 C23  C24 SING Y N 30 
A1IV2 C27  C26 DOUB Y N 31 
A1IV2 C24  C25 DOUB Y N 32 
A1IV2 C26  C25 SING Y N 33 
A1IV2 C1   H32 SING N N 34 
A1IV2 C1   H31 SING N N 35 
A1IV2 C1   H33 SING N N 36 
A1IV2 C5   H35 SING N N 37 
A1IV2 C8   H36 SING N N 38 
A1IV2 C10  H37 SING N N 39 
A1IV2 C10  H38 SING N N 40 
A1IV2 C11  H39 SING N N 41 
A1IV2 C11  H40 SING N N 42 
A1IV2 C13  H41 SING N N 43 
A1IV2 C13  H42 SING N N 44 
A1IV2 C14  H44 SING N N 45 
A1IV2 C14  H43 SING N N 46 
A1IV2 C16  H45 SING N N 47 
A1IV2 C16  H46 SING N N 48 
A1IV2 C19  H50 SING N N 49 
A1IV2 C19  H49 SING N N 50 
A1IV2 C19  H51 SING N N 51 
A1IV2 C24  H52 SING N N 52 
A1IV2 C25  H53 SING N N 53 
A1IV2 C26  H54 SING N N 54 
A1IV2 C17  H47 SING N N 55 
A1IV2 C17  H48 SING N N 56 
A1IV2 C4   H34 SING N N 57 
# 
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 
A1IV2 InChI            InChI                1.06  "InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3" 
A1IV2 InChIKey         InChI                1.06  FSFZRNZSZYDVLI-UHFFFAOYSA-N                                                                                                                  
A1IV2 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2n(c(C)c(CCN3CCOCC3)c2c1)C(=O)c4cccc(Cl)c4Cl"                                                                                        
A1IV2 SMILES           CACTVS               3.385 "COc1ccc2n(c(C)c(CCN3CCOCC3)c2c1)C(=O)c4cccc(Cl)c4Cl"                                                                                        
A1IV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2cc(ccc2n1C(=O)c3cccc(c3Cl)Cl)OC)CCN4CCOCC4"                                                                                          
A1IV2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c2cc(ccc2n1C(=O)c3cccc(c3Cl)Cl)OC)CCN4CCOCC4"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IV2 
_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        "[2,3-bis(chloranyl)phenyl]-[5-methoxy-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-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 
A1IV2 "Create component" 2024-12-05 PDBE 
A1IV2 "Modify name"      2024-12-16 PDBE 
A1IV2 "Initial release"  2025-06-04 RCSB 
# 
