data_A1IPG
# 
_chem_comp.id                                    A1IPG 
_chem_comp.name                                  "~{N}-[[(3~{S})-1-ethanoylpyrrolidin-3-yl]methyl]-~{N}-methyl-4-quinolin-7-yl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        423.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPG 
_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        9GTG 
_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 
A1IPG C7  C1  C 0 1 N N N N N N 6.400  -4.864 9.458  -5.270 0.230  -0.708 C7  A1IPG 1  
A1IPG C9  C2  C 0 1 N N N N N N 8.040  -4.674 7.794  -6.178 2.332  -0.012 C9  A1IPG 2  
A1IPG C10 C3  C 0 1 N N N N N N 8.430  -3.600 8.840  -4.639 2.419  0.053  C10 A1IPG 3  
A1IPG C11 C4  C 0 1 N N N N N N 5.631  -4.919 7.016  -7.767 0.493  -0.632 C11 A1IPG 4  
A1IPG C13 C5  C 0 1 N N N N N N 5.964  -4.867 5.535  -8.957 1.332  -0.243 C13 A1IPG 5  
A1IPG C14 C6  C 0 1 N N N N N N 6.968  -5.286 13.266 -2.856 -1.618 -1.365 C14 A1IPG 6  
A1IPG C15 C7  C 0 1 Y N N N N N 10.287 -6.695 11.647 0.105  -1.008 0.670  C15 A1IPG 7  
A1IPG C16 C8  C 0 1 Y N N N N N 10.870 -6.632 10.401 0.811  -1.938 -0.071 C16 A1IPG 8  
A1IPG C19 C9  C 0 1 Y N N N N N 12.436 -6.504 12.673 2.074  0.339  0.881  C19 A1IPG 9  
A1IPG C20 C10 C 0 1 Y N N N N N 11.064 -6.640 12.789 0.735  0.130  1.142  C20 A1IPG 10 
A1IPG C21 C11 C 0 1 Y N N N N N 14.496 -6.325 11.249 4.231  -0.379 -0.143 C21 A1IPG 11 
A1IPG C22 C12 C 0 1 Y N N N N N 15.327 -6.389 12.348 4.858  0.756  0.336  C22 A1IPG 12 
A1IPG C27 C13 C 0 1 Y N N N N N 18.634 -6.021 10.642 8.293  0.208  -0.961 C27 A1IPG 13 
A1IPG C30 C14 C 0 1 Y N N N N N 15.018 -6.142 9.952  4.946  -1.329 -0.890 C30 A1IPG 14 
A1IPG S1  S1  S 0 1 N N N N N N 8.534  -6.849 11.687 -1.604 -1.269 1.007  S1  A1IPG 15 
A1IPG O2  O1  O 0 1 N N N N N N 8.156  -7.747 12.726 -1.798 -2.676 1.030  O2  A1IPG 16 
A1IPG O3  O2  O 0 1 N N N N N N 8.339  -7.153 10.299 -1.932 -0.421 2.099  O3  A1IPG 17 
A1IPG N4  N1  N 0 1 N N N N N N 7.856  -5.377 12.090 -2.453 -0.701 -0.296 N4  A1IPG 18 
A1IPG C5  C15 C 0 1 N N N N N N 8.176  -4.156 11.314 -2.802 0.720  -0.381 C5  A1IPG 19 
A1IPG C6  C16 C 0 1 N N S N N N 7.406  -3.799 10.014 -4.211 0.933  0.177  C6  A1IPG 20 
A1IPG N8  N2  N 0 1 N N N N N N 6.592  -4.836 7.984  -6.519 0.975  -0.465 N8  A1IPG 21 
A1IPG O12 O3  O 0 1 N N N N N N 4.463  -5.042 7.342  -7.931 -0.615 -1.096 O12 A1IPG 22 
A1IPG C17 C17 C 0 1 Y N N N N N 12.239 -6.514 10.267 2.151  -1.739 -0.338 C17 A1IPG 23 
A1IPG C18 C18 C 0 1 Y N N N N N 13.035 -6.442 11.413 2.792  -0.598 0.140  C18 A1IPG 24 
A1IPG C23 C19 C 0 1 Y N N N N N 16.717 -6.285 12.124 6.220  0.961  0.067  C23 A1IPG 25 
A1IPG N24 N3  N 0 1 Y N N N N N 17.574 -6.358 13.163 6.854  2.050  0.516  N24 A1IPG 26 
A1IPG C25 C20 C 0 1 Y N N N N N 18.885 -6.282 13.009 8.126  2.249  0.269  C25 A1IPG 27 
A1IPG C26 C21 C 0 1 Y N N N N N 19.461 -6.116 11.746 8.879  1.341  -0.472 C26 A1IPG 28 
A1IPG C28 C22 C 0 1 Y N N N N N 17.230 -6.108 10.813 6.928  -0.004 -0.694 C28 A1IPG 29 
A1IPG C29 C23 C 0 1 Y N N N N N 16.350 -6.021 9.705  6.265  -1.151 -1.162 C29 A1IPG 30 
A1IPG H1  H1  H 0 1 N N N N N N 5.366  -4.594 9.719  -4.989 0.292  -1.759 H1  A1IPG 31 
A1IPG H2  H2  H 0 1 N N N N N N 6.631  -5.862 9.860  -5.384 -0.812 -0.408 H2  A1IPG 32 
A1IPG H3  H3  H 0 1 N N N N N N 8.569  -5.619 7.986  -6.602 2.510  0.976  H3  A1IPG 33 
A1IPG H4  H4  H 0 1 N N N N N N 8.266  -4.329 6.774  -6.562 3.066  -0.720 H4  A1IPG 34 
A1IPG H5  H5  H 0 1 N N N N N N 9.460  -3.757 9.192  -4.239 2.861  -0.859 H5  A1IPG 35 
A1IPG H6  H6  H 0 1 N N N N N N 8.339  -2.591 8.412  -4.321 2.986  0.929  H6  A1IPG 36 
A1IPG H7  H7  H 0 1 N N N N N N 5.038  -4.954 4.947  -9.216 1.134  0.797  H7  A1IPG 37 
A1IPG H8  H8  H 0 1 N N N N N N 6.457  -3.911 5.303  -8.712 2.387  -0.362 H8  A1IPG 38 
A1IPG H9  H9  H 0 1 N N N N N N 6.639  -5.698 5.282  -9.803 1.081  -0.882 H9  A1IPG 39 
A1IPG H10 H10 H 0 1 N N N N N N 6.846  -6.284 13.712 -3.837 -2.033 -1.137 H10 A1IPG 40 
A1IPG H11 H11 H 0 1 N N N N N N 7.411  -4.605 14.008 -2.900 -1.078 -2.311 H11 A1IPG 41 
A1IPG H12 H12 H 0 1 N N N N N N 5.986  -4.901 12.955 -2.129 -2.427 -1.443 H12 A1IPG 42 
A1IPG H13 H13 H 0 1 N N N N N N 10.249 -6.675 9.518  0.314  -2.822 -0.442 H13 A1IPG 43 
A1IPG H14 H14 H 0 1 N N N N N N 13.047 -6.445 13.562 2.565  1.227  1.251  H14 A1IPG 44 
A1IPG H15 H15 H 0 1 N N N N N N 10.604 -6.703 13.764 0.178  0.855  1.716  H15 A1IPG 45 
A1IPG H16 H16 H 0 1 N N N N N N 14.929 -6.514 13.344 4.303  1.481  0.913  H16 A1IPG 46 
A1IPG H17 H17 H 0 1 N N N N N N 19.055 -5.882 9.657  8.863  -0.507 -1.537 H17 A1IPG 47 
A1IPG H18 H18 H 0 1 N N N N N N 14.331 -6.096 9.120  4.441  -2.213 -1.252 H18 A1IPG 48 
A1IPG H19 H19 H 0 1 N N N N N N 9.237  -4.234 11.035 -2.089 1.304  0.200  H19 A1IPG 49 
A1IPG H20 H20 H 0 1 N N N N N N 8.039  -3.307 12.000 -2.771 1.040  -1.422 H20 A1IPG 50 
A1IPG H21 H21 H 0 1 N N N N N N 6.865  -2.854 10.171 -4.276 0.592  1.210  H21 A1IPG 51 
A1IPG H22 H22 H 0 1 N N N N N N 12.690 -6.478 9.286  2.701  -2.467 -0.916 H22 A1IPG 52 
A1IPG H23 H23 H 0 1 N N N N N N 19.524 -6.350 13.877 8.602  3.141  0.649  H23 A1IPG 53 
A1IPG H24 H24 H 0 1 N N N N N N 20.534 -6.063 11.635 9.925  1.533  -0.659 H24 A1IPG 54 
A1IPG H25 H25 H 0 1 N N N N N N 16.723 -5.865 8.704  6.802  -1.890 -1.737 H25 A1IPG 55 
# 
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 
A1IPG C13 C11 SING N N 1  
A1IPG C11 O12 DOUB N N 2  
A1IPG C11 N8  SING N N 3  
A1IPG C9  N8  SING N N 4  
A1IPG C9  C10 SING N N 5  
A1IPG N8  C7  SING N N 6  
A1IPG C10 C6  SING N N 7  
A1IPG C7  C6  SING N N 8  
A1IPG C29 C30 DOUB Y N 9  
A1IPG C29 C28 SING Y N 10 
A1IPG C30 C21 SING Y N 11 
A1IPG C6  C5  SING N N 12 
A1IPG C17 C16 DOUB Y N 13 
A1IPG C17 C18 SING Y N 14 
A1IPG O3  S1  DOUB N N 15 
A1IPG C16 C15 SING Y N 16 
A1IPG C27 C28 DOUB Y N 17 
A1IPG C27 C26 SING Y N 18 
A1IPG C28 C23 SING Y N 19 
A1IPG C21 C18 SING N N 20 
A1IPG C21 C22 DOUB Y N 21 
A1IPG C5  N4  SING N N 22 
A1IPG C18 C19 DOUB Y N 23 
A1IPG C15 S1  SING N N 24 
A1IPG C15 C20 DOUB Y N 25 
A1IPG S1  N4  SING N N 26 
A1IPG S1  O2  DOUB N N 27 
A1IPG C26 C25 DOUB Y N 28 
A1IPG N4  C14 SING N N 29 
A1IPG C23 C22 SING Y N 30 
A1IPG C23 N24 DOUB Y N 31 
A1IPG C19 C20 SING Y N 32 
A1IPG C25 N24 SING Y N 33 
A1IPG C7  H1  SING N N 34 
A1IPG C7  H2  SING N N 35 
A1IPG C9  H3  SING N N 36 
A1IPG C9  H4  SING N N 37 
A1IPG C10 H5  SING N N 38 
A1IPG C10 H6  SING N N 39 
A1IPG C13 H7  SING N N 40 
A1IPG C13 H8  SING N N 41 
A1IPG C13 H9  SING N N 42 
A1IPG C14 H10 SING N N 43 
A1IPG C14 H11 SING N N 44 
A1IPG C14 H12 SING N N 45 
A1IPG C16 H13 SING N N 46 
A1IPG C19 H14 SING N N 47 
A1IPG C20 H15 SING N N 48 
A1IPG C22 H16 SING N N 49 
A1IPG C27 H17 SING N N 50 
A1IPG C30 H18 SING N N 51 
A1IPG C5  H19 SING N N 52 
A1IPG C5  H20 SING N N 53 
A1IPG C6  H21 SING N N 54 
A1IPG C17 H22 SING N N 55 
A1IPG C25 H23 SING N N 56 
A1IPG C26 H24 SING N N 57 
A1IPG C29 H25 SING N N 58 
# 
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 
A1IPG InChI            InChI                1.06  "InChI=1S/C23H25N3O3S/c1-17(27)26-13-11-18(16-26)15-25(2)30(28,29)22-9-7-19(8-10-22)21-6-5-20-4-3-12-24-23(20)14-21/h3-10,12,14,18H,11,13,15-16H2,1-2H3/t18-/m1/s1" 
A1IPG InChIKey         InChI                1.06  ODJLDVQUQRRAAY-GOSISDBHSA-N                                                                                                                                         
A1IPG SMILES_CANONICAL CACTVS               3.385 "CN(C[C@H]1CCN(C1)C(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                                                       
A1IPG SMILES           CACTVS               3.385 "CN(C[CH]1CCN(C1)C(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                                                        
A1IPG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CC[C@@H](C1)CN(C)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                                                        
A1IPG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(C1)CN(C)S(=O)(=O)c2ccc(cc2)c3ccc4cccnc4c3"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IPG 
_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~{S})-1-ethanoylpyrrolidin-3-yl]methyl]-~{N}-methyl-4-quinolin-7-yl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IPG "Create component" 2024-09-23 PDBE 
A1IPG "Initial release"  2025-07-02 RCSB 
# 
