data_A1AG0
# 
_chem_comp.id                                    A1AG0 
_chem_comp.name                                  "9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-01 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        406.865 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG0 
_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        9AUX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AG0 C4   C1  C  0 1 Y N N N N N -25.445 -23.117 49.529 -2.877 0.415  -0.521 C4   A1AG0 1  
A1AG0 C5   C2  C  0 1 Y N N N N N -26.663 -23.783 49.738 -3.951 1.182  -0.056 C5   A1AG0 2  
A1AG0 C6   C3  C  0 1 Y N N N N N -26.958 -24.283 51.013 -3.812 2.569  0.007  C6   A1AG0 3  
A1AG0 C8   C4  C  0 1 Y N N N N N -24.969 -23.497 51.852 -1.660 2.450  -0.809 C8   A1AG0 4  
A1AG0 C9   C5  C  0 1 Y N N N N N -27.643 -24.018 48.658 -5.213 0.533  0.363  C9   A1AG0 5  
A1AG0 C12  C6  C  0 1 Y N N N N N -28.637 -24.257 46.711 -7.260 0.209  1.092  C12  A1AG0 6  
A1AG0 C13  C7  C  0 1 Y N N N N N -29.503 -24.554 47.702 -6.698 -0.980 0.793  C13  A1AG0 7  
A1AG0 C3   C8  C  0 1 Y N N N N N -24.600 -22.975 50.625 -1.719 1.071  -0.901 C3   A1AG0 8  
A1AG0 C1   C9  C  0 1 N N N N N N -22.334 -23.177 49.708 -0.502 0.349  -2.938 C1   A1AG0 9  
A1AG0 C17  C10 C  0 1 Y N N N N N -24.050 -19.965 50.358 1.748  0.036  -0.792 C17  A1AG0 10 
A1AG0 C18  C11 C  0 1 Y N N N N N -23.957 -19.672 51.732 1.675  -1.262 -1.307 C18  A1AG0 11 
A1AG0 C19  C12 C  0 1 Y N N N N N -24.601 -18.586 52.250 2.739  -2.106 -1.234 C19  A1AG0 12 
A1AG0 C2   C13 C  0 1 N N R N N N -23.278 -22.274 50.500 -0.534 0.291  -1.409 C2   A1AG0 13 
A1AG0 C20  C14 C  0 1 Y N N N N N -25.377 -17.748 51.420 3.934  -1.672 -0.633 C20  A1AG0 14 
A1AG0 C21  C15 C  0 1 Y N N N N N -25.464 -18.051 50.040 4.009  -0.357 -0.112 C21  A1AG0 15 
A1AG0 C22  C16 C  0 1 Y N N N N N -24.783 -19.162 49.523 2.894  0.490  -0.202 C22  A1AG0 16 
A1AG0 C23  C17 C  0 1 Y N N N N N -26.238 -17.226 49.210 5.209  0.074  0.488  C23  A1AG0 17 
A1AG0 C24  C18 C  0 1 Y N N N N N -26.889 -16.161 49.770 6.252  -0.798 0.549  C24  A1AG0 18 
A1AG0 C25  C19 C  0 1 Y N N N N N -26.765 -15.906 51.136 6.111  -2.081 0.013  C25  A1AG0 19 
A1AG0 C27  C20 C  0 1 N N N N N N -27.736 -15.236 48.938 7.561  -0.414 1.187  C27  A1AG0 20 
A1AG0 C29  C21 C  0 1 N N N N N N -27.721 -17.044 47.293 6.507  1.574  1.981  C29  A1AG0 21 
A1AG0 C30  C22 C  0 1 N N N N N N -26.347 -17.540 47.740 5.308  1.472  1.035  C30  A1AG0 22 
A1AG0 N10  N1  N  0 1 Y N N N N N -27.447 -23.926 47.311 -6.324 1.173  0.826  N10  A1AG0 23 
A1AG0 N14  N2  N  0 1 Y N N N N N -28.877 -24.410 48.861 -5.456 -0.759 0.346  N14  A1AG0 24 
A1AG0 N26  N3  N  0 1 Y N N N N N -26.031 -16.682 51.903 4.996  -2.479 -0.547 N26  A1AG0 25 
A1AG0 N7   N4  N  0 1 Y N N N N N -26.115 -24.128 52.010 -2.689 3.147  -0.366 N7   A1AG0 26 
A1AG0 O16  O1  O  0 1 N N N N N N -23.402 -21.028 49.802 0.669  0.857  -0.885 O16  A1AG0 27 
A1AG0 O28  O2  O  0 1 N N N N N N -27.780 -15.631 47.564 7.647  1.003  1.329  O28  A1AG0 28 
A1AG0 CL15 CL1 CL 0 0 N N N N N N -31.154 -25.048 47.537 -7.459 -2.533 0.949  CL15 A1AG0 29 
A1AG0 H1   H1  H  0 1 N N N N N N -25.175 -22.731 48.557 -2.949 -0.661 -0.579 H1   A1AG0 30 
A1AG0 H2   H2  H  0 1 N N N N N N -27.890 -24.803 51.179 -4.632 3.174  0.364  H2   A1AG0 31 
A1AG0 H3   H3  H  0 1 N N N N N N -24.305 -23.385 52.696 -0.758 2.964  -1.105 H3   A1AG0 32 
A1AG0 H4   H4  H  0 1 N N N N N N -28.840 -24.276 45.650 -8.257 0.370  1.474  H4   A1AG0 33 
A1AG0 H5   H5  H  0 1 N N N N N N -22.225 -24.140 50.228 0.355  -0.215 -3.305 H5   A1AG0 34 
A1AG0 H6   H6  H  0 1 N N N N N N -22.747 -23.348 48.703 -1.419 -0.083 -3.337 H6   A1AG0 35 
A1AG0 H7   H7  H  0 1 N N N N N N -21.350 -22.693 49.623 -0.419 1.387  -3.260 H7   A1AG0 36 
A1AG0 H8   H8  H  0 1 N N N N N N -23.373 -20.310 52.379 0.759  -1.600 -1.770 H8   A1AG0 37 
A1AG0 H9   H9  H  0 1 N N N N N N -24.516 -18.366 53.304 2.667  -3.106 -1.636 H9   A1AG0 38 
A1AG0 H10  H10 H  0 1 N N N N N N -22.857 -22.109 51.503 -0.617 -0.747 -1.087 H10  A1AG0 39 
A1AG0 H12  H11 H  0 1 N N N N N N -24.836 -19.385 48.468 2.940  1.494  0.193  H12  A1AG0 40 
A1AG0 H13  H12 H  0 1 N N N N N N -27.278 -15.060 51.569 6.946  -2.764 0.063  H13  A1AG0 41 
A1AG0 H14  H13 H  0 1 N N N N N N -27.318 -14.220 49.001 7.633  -0.880 2.170  H14  A1AG0 42 
A1AG0 H15  H14 H  0 1 N N N N N N -28.760 -15.237 49.339 8.383  -0.762 0.562  H15  A1AG0 43 
A1AG0 H16  H15 H  0 1 N N N N N N -28.510 -17.567 47.853 6.702  2.621  2.213  H16  A1AG0 44 
A1AG0 H17  H16 H  0 1 N N N N N N -27.854 -17.226 46.216 6.297  1.027  2.900  H17  A1AG0 45 
A1AG0 H18  H17 H  0 1 N N N N N N -26.262 -18.624 47.575 5.435  2.174  0.211  H18  A1AG0 46 
A1AG0 H19  H18 H  0 1 N N N N N N -25.555 -17.021 47.180 4.395  1.714  1.579  H19  A1AG0 47 
A1AG0 H11  H19 H  0 1 N N N N N N -26.599 -23.667 46.849 -6.431 2.130  0.945  H11  A1AG0 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 
A1AG0 C12  N10 SING Y N 1  
A1AG0 C12  C13 DOUB Y N 2  
A1AG0 C29  O28 SING N N 3  
A1AG0 C29  C30 SING N N 4  
A1AG0 N10  C9  SING Y N 5  
A1AG0 CL15 C13 SING N N 6  
A1AG0 O28  C27 SING N N 7  
A1AG0 C13  N14 SING Y N 8  
A1AG0 C30  C23 SING N N 9  
A1AG0 C9   N14 DOUB Y N 10 
A1AG0 C9   C5  SING N N 11 
A1AG0 C27  C24 SING N N 12 
A1AG0 C23  C24 DOUB Y N 13 
A1AG0 C23  C21 SING Y N 14 
A1AG0 C22  C21 DOUB Y N 15 
A1AG0 C22  C17 SING Y N 16 
A1AG0 C4   C5  DOUB Y N 17 
A1AG0 C4   C3  SING Y N 18 
A1AG0 C1   C2  SING N N 19 
A1AG0 C5   C6  SING Y N 20 
A1AG0 C24  C25 SING Y N 21 
A1AG0 O16  C17 SING N N 22 
A1AG0 O16  C2  SING N N 23 
A1AG0 C21  C20 SING Y N 24 
A1AG0 C17  C18 DOUB Y N 25 
A1AG0 C2   C3  SING N N 26 
A1AG0 C3   C8  DOUB Y N 27 
A1AG0 C6   N7  DOUB Y N 28 
A1AG0 C25  N26 DOUB Y N 29 
A1AG0 C20  N26 SING Y N 30 
A1AG0 C20  C19 DOUB Y N 31 
A1AG0 C18  C19 SING Y N 32 
A1AG0 C8   N7  SING Y N 33 
A1AG0 C4   H1  SING N N 34 
A1AG0 C6   H2  SING N N 35 
A1AG0 C8   H3  SING N N 36 
A1AG0 C12  H4  SING N N 37 
A1AG0 C1   H5  SING N N 38 
A1AG0 C1   H6  SING N N 39 
A1AG0 C1   H7  SING N N 40 
A1AG0 C18  H8  SING N N 41 
A1AG0 C19  H9  SING N N 42 
A1AG0 C2   H10 SING N N 43 
A1AG0 C22  H12 SING N N 44 
A1AG0 C25  H13 SING N N 45 
A1AG0 C27  H14 SING N N 46 
A1AG0 C27  H15 SING N N 47 
A1AG0 C29  H16 SING N N 48 
A1AG0 C29  H17 SING N N 49 
A1AG0 C30  H18 SING N N 50 
A1AG0 C30  H19 SING N N 51 
A1AG0 N10  H11 SING N N 52 
# 
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 
A1AG0 SMILES           ACDLabs              12.01 "Clc1nc([NH]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1"                                                                                                                   
A1AG0 InChI            InChI                1.06  "InChI=1S/C22H19ClN4O2/c1-13(14-6-15(9-24-8-14)22-26-11-21(23)27-22)29-17-2-3-20-19(7-17)18-4-5-28-12-16(18)10-25-20/h2-3,6-11,13H,4-5,12H2,1H3,(H,26,27)/t13-/m1/s1" 
A1AG0 InChIKey         InChI                1.06  ZZTIEDAGFODKQY-CYBMUJFWSA-N                                                                                                                                           
A1AG0 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5"                                                                                                              
A1AG0 SMILES           CACTVS               3.385 "C[CH](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5"                                                                                                                
A1AG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5"                                                                                                           
A1AG0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5"                                                                                                               
# 
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 
A1AG0 "SYSTEMATIC NAME" ACDLabs              12.01 "9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline"        
A1AG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "9-[(1~{R})-1-[5-(4-chloranyl-1~{H}-imidazol-2-yl)pyridin-3-yl]ethoxy]-2,4-dihydro-1~{H}-pyrano[3,4-c]quinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AG0 "Create component" 2024-03-01 RCSB 
A1AG0 "Initial release"  2024-11-27 RCSB 
# 
