data_A1AFO
# 
_chem_comp.id                                    A1AFO 
_chem_comp.name                                  "7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-23 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        315.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AFO 
_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        8W3W 
_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.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 
A1AFO C4  C1  C 0 1 Y N N N N N 31.009 8.962  -8.669  -1.169 0.605  -0.250 C4  A1AFO 1  
A1AFO C7  C2  C 0 1 Y N N N N N 29.282 8.262  -5.440  -1.669 -3.024 0.351  C7  A1AFO 2  
A1AFO C6  C3  C 0 1 Y N N N N N 29.956 8.053  -6.672  -1.972 -1.658 0.183  C6  A1AFO 3  
A1AFO C13 C4  C 0 1 N N S N N N 31.083 13.705 -8.258  3.792  0.036  -0.752 C13 A1AFO 4  
A1AFO C20 C5  C 0 1 Y N N N N N 30.324 6.760  -7.124  -3.283 -1.174 0.266  C20 A1AFO 5  
A1AFO C21 C6  C 0 1 Y N N N N N 31.013 6.575  -8.304  -3.522 0.178  0.080  C21 A1AFO 6  
A1AFO C8  C7  C 0 1 Y N N N N N 29.061 9.536  -4.999  -0.372 -3.425 0.258  C8  A1AFO 7  
A1AFO C16 C8  C 0 1 N N N N N N 31.309 12.789 -10.523 6.103  0.475  -0.284 C16 A1AFO 8  
A1AFO C1  C9  C 0 1 N N N N N N 32.559 8.502  -11.013 -1.581 3.233  -0.592 C1  A1AFO 9  
A1AFO O2  O1  O 0 1 N N N N N N 32.016 7.417  -10.244 -2.704 2.387  -0.340 O2  A1AFO 10 
A1AFO C3  C10 C 0 1 Y N N N N N 31.341 7.699  -9.087  -2.454 1.063  -0.172 C3  A1AFO 11 
A1AFO C5  C11 C 0 1 Y N N N N N 30.336 9.181  -7.447  -0.905 -0.760 -0.078 C5  A1AFO 12 
A1AFO N9  N1  N 0 1 Y N N N N N 29.435 10.644 -5.666  0.612  -2.568 0.014  N9  A1AFO 13 
A1AFO C10 C12 C 0 1 Y N N N N N 30.051 10.459 -6.875  0.407  -1.279 -0.155 C10 A1AFO 14 
A1AFO O11 O2  O 0 1 N N N N N N 30.466 11.518 -7.604  1.451  -0.451 -0.402 O11 A1AFO 15 
A1AFO C12 C13 C 0 1 N N N N N N 30.326 12.895 -7.212  2.749  -1.046 -0.466 C12 A1AFO 16 
A1AFO C15 C14 C 0 1 N N N N N N 30.431 13.696 -9.653  5.190  -0.600 -0.919 C15 A1AFO 17 
A1AFO C17 C15 C 0 1 N N N N N N 32.583 12.627 -9.739  5.194  1.214  0.677  C17 A1AFO 18 
A1AFO O18 O3  O 0 1 N N N N N N 33.604 12.057 -10.119 5.573  1.941  1.570  O18 A1AFO 19 
A1AFO N19 N2  N 0 1 N N N N N N 32.413 13.166 -8.526  3.908  0.945  0.394  N19 A1AFO 20 
A1AFO C22 C16 C 0 1 N N N N N N 31.383 5.155  -8.630  -4.901 0.699  0.166  C22 A1AFO 21 
A1AFO O23 O4  O 0 1 N N N N N N 30.817 4.234  -8.034  -5.115 1.885  0.003  O23 A1AFO 22 
A1AFO N24 N3  N 0 1 N N N N N N 32.352 4.912  -9.526  -5.923 -0.140 0.424  N24 A1AFO 23 
A1AFO H28 H1  H 0 1 N N N N N N 31.268 9.808  -9.288  -0.360 1.292  -0.448 H28 A1AFO 24 
A1AFO H29 H2  H 0 1 N N N N N N 28.946 7.419  -4.855  -2.452 -3.740 0.551  H29 A1AFO 25 
A1AFO H14 H3  H 0 1 N N N N N N 31.165 14.746 -7.913  3.521  0.593  -1.649 H14 A1AFO 26 
A1AFO H38 H4  H 0 1 N N N N N N 30.058 5.899  -6.529  -4.102 -1.850 0.464  H38 A1AFO 27 
A1AFO H30 H5  H 0 1 N N N N N N 28.553 9.662  -4.054  -0.136 -4.471 0.387  H30 A1AFO 28 
A1AFO H36 H6  H 0 1 N N N N N N 31.510 13.261 -11.496 6.927  0.006  0.254  H36 A1AFO 29 
A1AFO H35 H7  H 0 1 N N N N N N 30.824 11.815 -10.681 6.482  1.153  -1.049 H35 A1AFO 30 
A1AFO H27 H8  H 0 1 N N N N N N 33.065 8.103  -11.904 -1.920 4.263  -0.706 H27 A1AFO 31 
A1AFO H26 H9  H 0 1 N N N N N N 31.746 9.174  -11.324 -0.884 3.171  0.243  H26 A1AFO 32 
A1AFO H25 H10 H 0 1 N N N N N N 33.282 9.060  -10.400 -1.082 2.912  -1.507 H25 A1AFO 33 
A1AFO H32 H11 H 0 1 N N N N N N 30.762 13.055 -6.215  2.769  -1.789 -1.263 H32 A1AFO 34 
A1AFO H31 H12 H 0 1 N N N N N N 29.265 13.183 -7.199  2.975  -1.527 0.485  H31 A1AFO 35 
A1AFO H34 H13 H 0 1 N N N N N N 30.403 14.714 -10.069 5.258  -1.541 -0.373 H34 A1AFO 36 
A1AFO H33 H14 H 0 1 N N N N N N 29.408 13.296 -9.594  5.430  -0.743 -1.972 H33 A1AFO 37 
A1AFO H37 H15 H 0 1 N N N N N N 33.148 13.197 -7.848  3.153  1.306  0.885  H37 A1AFO 38 
A1AFO H39 H16 H 0 1 N N N N N N 32.628 3.971  -9.721  -5.753 -1.086 0.554  H39 A1AFO 39 
A1AFO H40 H17 H 0 1 N N N N N N 32.798 5.672  -9.998  -6.829 0.202  0.481  H40 A1AFO 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 
A1AFO C1  O2  SING N N 1  
A1AFO C16 C17 SING N N 2  
A1AFO C16 C15 SING N N 3  
A1AFO O2  C3  SING N N 4  
A1AFO O18 C17 DOUB N N 5  
A1AFO C17 N19 SING N N 6  
A1AFO C15 C13 SING N N 7  
A1AFO N24 C22 SING N N 8  
A1AFO C3  C4  DOUB Y N 9  
A1AFO C3  C21 SING Y N 10 
A1AFO C4  C5  SING Y N 11 
A1AFO C22 C21 SING N N 12 
A1AFO C22 O23 DOUB N N 13 
A1AFO N19 C13 SING N N 14 
A1AFO C21 C20 DOUB Y N 15 
A1AFO C13 C12 SING N N 16 
A1AFO O11 C12 SING N N 17 
A1AFO O11 C10 SING N N 18 
A1AFO C5  C10 DOUB Y N 19 
A1AFO C5  C6  SING Y N 20 
A1AFO C20 C6  SING Y N 21 
A1AFO C10 N9  SING Y N 22 
A1AFO C6  C7  DOUB Y N 23 
A1AFO N9  C8  DOUB Y N 24 
A1AFO C7  C8  SING Y N 25 
A1AFO C4  H28 SING N N 26 
A1AFO C7  H29 SING N N 27 
A1AFO C13 H14 SING N N 28 
A1AFO C20 H38 SING N N 29 
A1AFO C8  H30 SING N N 30 
A1AFO C16 H36 SING N N 31 
A1AFO C16 H35 SING N N 32 
A1AFO C1  H27 SING N N 33 
A1AFO C1  H26 SING N N 34 
A1AFO C1  H25 SING N N 35 
A1AFO C12 H32 SING N N 36 
A1AFO C12 H31 SING N N 37 
A1AFO C15 H34 SING N N 38 
A1AFO C15 H33 SING N N 39 
A1AFO N19 H37 SING N N 40 
A1AFO N24 H39 SING N N 41 
A1AFO N24 H40 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 
A1AFO SMILES           ACDLabs              12.01 "NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC"                                                                                                         
A1AFO InChI            InChI                1.06  "InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1" 
A1AFO InChIKey         InChI                1.06  DKOZNISSKWTTSU-JTQLQIEISA-N                                                                                                                     
A1AFO SMILES_CANONICAL CACTVS               3.385 "COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O"                                                                                                    
A1AFO SMILES           CACTVS               3.385 "COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N)=O"                                                                                                      
A1AFO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1C(=O)N"                                                                                                    
A1AFO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O)N"                                                                                                         
# 
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 
A1AFO "SYSTEMATIC NAME" ACDLabs              12.01 "7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide"              
A1AFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-methoxy-1-[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methoxy]isoquinoline-6-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 
A1AFO "Create component" 2024-02-23 RCSB 
A1AFO "Initial release"  2024-05-01 RCSB 
# 
