data_A1AF6
# 
_chem_comp.id                                    A1AF6 
_chem_comp.name                                  "(8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        421.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AF6 
_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        9ATV 
_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 
A1AF6 O2   O1  O 0 1 N N N N N N -48.883 23.188 3.178  -4.443 -2.600 1.172  O2   A1AF6 1  
A1AF6 C11  C1  C 0 1 N N N N N N -49.495 23.932 2.246  -3.350 -2.225 0.786  C11  A1AF6 2  
A1AF6 N2   N1  N 0 1 N N N N N N -49.099 25.117 1.847  -3.098 -1.119 0.055  N2   A1AF6 3  
A1AF6 C9   C2  C 0 1 Y N N N N N -48.531 26.101 2.583  -4.044 -0.192 -0.401 C9   A1AF6 4  
A1AF6 C3   C3  C 0 1 Y N N N N N -47.223 25.757 3.165  -3.900 1.165  -0.100 C3   A1AF6 5  
A1AF6 N1   N2  N 0 1 N N N N N N -46.734 24.545 3.015  -2.833 1.616  0.648  N1   A1AF6 6  
A1AF6 C2   C4  C 0 1 N N N N N N -45.522 24.229 3.505  -2.695 2.922  0.938  C2   A1AF6 7  
A1AF6 O1   O2  O 0 1 N N N N N N -45.111 23.069 3.301  -1.740 3.286  1.602  O1   A1AF6 8  
A1AF6 C8   C5  C 0 1 Y N N N N N -48.929 27.445 2.821  -5.123 -0.613 -1.159 C8   A1AF6 9  
A1AF6 C7   C6  C 0 1 Y N N N N N -48.169 28.381 3.552  -6.065 0.298  -1.615 C7   A1AF6 10 
A1AF6 C6   C7  C 0 1 Y N N N N N -46.929 28.082 4.080  -5.945 1.628  -1.326 C6   A1AF6 11 
A1AF6 C4   C8  C 0 1 Y N N N N N -46.436 26.799 3.903  -4.860 2.081  -0.567 C4   A1AF6 12 
A1AF6 C5   C9  C 0 1 N N N N N N -45.175 26.440 4.366  -4.701 3.500  -0.245 C5   A1AF6 13 
A1AF6 C1   C10 C 0 1 N N N N N N -44.721 25.155 4.171  -3.630 3.881  0.494  C1   A1AF6 14 
A1AF6 N4   N3  N 0 1 N N N N N N -50.587 23.516 1.597  -2.170 -2.834 1.016  N4   A1AF6 15 
A1AF6 C10  C11 C 0 1 N N N N N N -50.910 24.503 0.745  -1.179 -2.098 0.414  C10  A1AF6 16 
A1AF6 N3   N4  N 0 1 N N N N N N -50.004 25.510 0.884  -1.714 -1.071 -0.164 N3   A1AF6 17 
A1AF6 C12  C12 C 0 1 N N S N N N -52.118 24.497 -0.138 0.291  -2.429 0.429  C12  A1AF6 18 
A1AF6 C16  C13 C 0 1 N N N N N N -52.423 25.919 -0.552 1.105  -1.149 0.227  C16  A1AF6 19 
A1AF6 N5   N5  N 0 1 N N N N N N -53.583 25.906 -1.419 2.537  -1.474 0.220  N5   A1AF6 20 
A1AF6 C15  C14 C 0 1 N N N N N N -54.793 25.397 -0.799 2.871  -2.379 -0.887 C15  A1AF6 21 
A1AF6 C14  C15 C 0 1 N N N N N N -54.625 24.035 -0.212 2.110  -3.696 -0.718 C14  A1AF6 22 
A1AF6 C13  C16 C 0 1 N N N N N N -53.371 24.032 0.641  0.605  -3.411 -0.702 C13  A1AF6 23 
A1AF6 C17  C17 C 0 1 N N N N N N -53.797 27.307 -1.795 3.353  -0.253 0.167  C17  A1AF6 24 
A1AF6 C18  C18 C 0 1 N N N N N N -54.889 27.414 -2.875 4.821  -0.610 0.411  C18  A1AF6 25 
A1AF6 C19  C19 C 0 1 N N N N N N -54.871 28.695 -3.716 5.671  0.660  0.356  C19  A1AF6 26 
A1AF6 C24  C20 C 0 1 N N N N N N -56.020 28.630 -4.674 5.627  1.242  -1.059 C24  A1AF6 27 
A1AF6 C23  C21 C 0 1 N N N N N N -55.993 29.735 -5.690 6.477  2.513  -1.114 C23  A1AF6 28 
A1AF6 C22  C22 C 0 1 N N N N N N -54.664 29.785 -6.413 7.923  2.175  -0.747 C22  A1AF6 29 
A1AF6 C21  C23 C 0 1 N N N N N N -53.513 29.947 -5.430 7.968  1.593  0.667  C21  A1AF6 30 
A1AF6 C20  C24 C 0 1 N N N N N N -53.588 28.751 -4.500 7.118  0.322  0.722  C20  A1AF6 31 
A1AF6 HN1  H1  H 0 1 N N N N N N -47.269 23.852 2.532  -2.172 0.983  0.969  HN1  A1AF6 32 
A1AF6 H8   H2  H 0 1 N N N N N N -49.876 27.770 2.415  -5.233 -1.661 -1.397 H8   A1AF6 33 
A1AF6 H7   H3  H 0 1 N N N N N N -48.573 29.371 3.705  -6.901 -0.048 -2.204 H7   A1AF6 34 
A1AF6 H6   H4  H 0 1 N N N N N N -46.359 28.827 4.616  -6.683 2.329  -1.686 H6   A1AF6 35 
A1AF6 H5   H5  H 0 1 N N N N N N -44.556 27.164 4.875  -5.421 4.228  -0.590 H5   A1AF6 36 
A1AF6 H1   H6  H 0 1 N N N N N N -43.746 24.865 4.533  -3.492 4.923  0.744  H1   A1AF6 37 
A1AF6 HN4  H7  H 0 1 N N N N N N -51.066 22.647 1.721  -2.042 -3.653 1.520  HN4  A1AF6 38 
A1AF6 H12  H8  H 0 1 N N N N N N -51.959 23.859 -1.020 0.553  -2.880 1.386  H12  A1AF6 39 
A1AF6 H162 H9  H 0 0 N N N N N N -52.633 26.528 0.340  0.832  -0.691 -0.724 H162 A1AF6 40 
A1AF6 H161 H10 H 0 0 N N N N N N -51.562 26.342 -1.090 0.895  -0.452 1.039  H161 A1AF6 41 
A1AF6 H152 H12 H 0 0 N N N N N N -55.585 25.354 -1.561 2.589  -1.915 -1.833 H152 A1AF6 42 
A1AF6 H151 H13 H 0 0 N N N N N N -55.093 26.088 0.002  3.943  -2.576 -0.884 H151 A1AF6 43 
A1AF6 H142 H14 H 0 0 N N N N N N -54.528 23.293 -1.018 2.346  -4.361 -1.548 H142 A1AF6 44 
A1AF6 H141 H15 H 0 0 N N N N N N -55.498 23.788 0.410  2.401  -4.167 0.220  H141 A1AF6 45 
A1AF6 H132 H16 H 0 0 N N N N N N -53.198 23.010 1.008  0.061  -4.341 -0.539 H132 A1AF6 46 
A1AF6 H131 H17 H 0 0 N N N N N N -53.525 24.707 1.495  0.307  -2.976 -1.656 H131 A1AF6 47 
A1AF6 H171 H18 H 0 0 N N N N N N -54.109 27.877 -0.907 3.251  0.210  -0.815 H171 A1AF6 48 
A1AF6 H172 H19 H 0 0 N N N N N N -52.858 27.724 -2.187 3.016  0.443  0.934  H172 A1AF6 49 
A1AF6 H181 H20 H 0 0 N N N N N N -54.773 26.560 -3.558 4.924  -1.074 1.392  H181 A1AF6 50 
A1AF6 H182 H21 H 0 0 N N N N N N -55.866 27.353 -2.374 5.158  -1.307 -0.357 H182 A1AF6 51 
A1AF6 H19  H22 H 0 1 N N N N N N -54.962 29.576 -3.064 5.278  1.391  1.062  H19  A1AF6 52 
A1AF6 H242 H23 H 0 0 N N N N N N -55.983 27.666 -5.202 6.019  0.511  -1.765 H242 A1AF6 53 
A1AF6 H241 H24 H 0 0 N N N N N N -56.958 28.700 -4.103 4.596  1.483  -1.320 H241 A1AF6 54 
A1AF6 H232 H25 H 0 0 N N N N N N -56.160 30.695 -5.180 6.445  2.928  -2.122 H232 A1AF6 55 
A1AF6 H231 H26 H 0 0 N N N N N N -56.794 29.566 -6.424 6.084  3.244  -0.408 H231 A1AF6 56 
A1AF6 H222 H27 H 0 0 N N N N N N -54.665 30.637 -7.109 8.316  1.444  -1.454 H222 A1AF6 57 
A1AF6 H221 H28 H 0 0 N N N N N N -54.526 28.851 -6.977 8.529  3.081  -0.787 H221 A1AF6 58 
A1AF6 H212 H29 H 0 0 N N N N N N -53.625 30.882 -4.861 8.998  1.353  0.928  H212 A1AF6 59 
A1AF6 H211 H30 H 0 0 N N N N N N -52.552 29.956 -5.965 7.575  2.325  1.373  H211 A1AF6 60 
A1AF6 H202 H31 H 0 0 N N N N N N -52.747 28.804 -3.793 7.149  -0.092 1.730  H202 A1AF6 61 
A1AF6 H201 H32 H 0 0 N N N N N N -53.504 27.834 -5.101 7.510  -0.409 0.016  H201 A1AF6 62 
# 
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 
A1AF6 C1  C2   SING N N 1  
A1AF6 C1  C5   DOUB N N 2  
A1AF6 O1  C2   DOUB N N 3  
A1AF6 C2  N1   SING N N 4  
A1AF6 N1  C3   SING N N 5  
A1AF6 C3  C4   SING Y N 6  
A1AF6 C3  C9   DOUB Y N 7  
A1AF6 C5  C4   SING N N 8  
A1AF6 C4  C6   DOUB Y N 9  
A1AF6 C6  C7   SING Y N 10 
A1AF6 C7  C8   DOUB Y N 11 
A1AF6 C8  C9   SING Y N 12 
A1AF6 C9  N2   SING N N 13 
A1AF6 N2  N3   SING N N 14 
A1AF6 N2  C11  SING N N 15 
A1AF6 N3  C10  DOUB N N 16 
A1AF6 C10 N4   SING N N 17 
A1AF6 C12 C10  SING N N 18 
A1AF6 N4  C11  SING N N 19 
A1AF6 C11 O2   DOUB N N 20 
A1AF6 C12 C13  SING N N 21 
A1AF6 C16 C12  SING N N 22 
A1AF6 C13 C14  SING N N 23 
A1AF6 C14 C15  SING N N 24 
A1AF6 C15 N5   SING N N 25 
A1AF6 N5  C16  SING N N 26 
A1AF6 C17 N5   SING N N 27 
A1AF6 C18 C17  SING N N 28 
A1AF6 C19 C18  SING N N 29 
A1AF6 C19 C20  SING N N 30 
A1AF6 C24 C19  SING N N 31 
A1AF6 C20 C21  SING N N 32 
A1AF6 C21 C22  SING N N 33 
A1AF6 C22 C23  SING N N 34 
A1AF6 C23 C24  SING N N 35 
A1AF6 N1  HN1  SING N N 36 
A1AF6 C8  H8   SING N N 37 
A1AF6 C7  H7   SING N N 38 
A1AF6 C6  H6   SING N N 39 
A1AF6 C5  H5   SING N N 40 
A1AF6 C1  H1   SING N N 41 
A1AF6 N4  HN4  SING N N 42 
A1AF6 C12 H12  SING N N 43 
A1AF6 C16 H162 SING N N 44 
A1AF6 C16 H161 SING N N 45 
A1AF6 C15 H152 SING N N 46 
A1AF6 C15 H151 SING N N 47 
A1AF6 C14 H142 SING N N 48 
A1AF6 C14 H141 SING N N 49 
A1AF6 C13 H132 SING N N 50 
A1AF6 C13 H131 SING N N 51 
A1AF6 C17 H171 SING N N 52 
A1AF6 C17 H172 SING N N 53 
A1AF6 C18 H181 SING N N 54 
A1AF6 C18 H182 SING N N 55 
A1AF6 C19 H19  SING N N 56 
A1AF6 C24 H242 SING N N 57 
A1AF6 C24 H241 SING N N 58 
A1AF6 C23 H232 SING N N 59 
A1AF6 C23 H231 SING N N 60 
A1AF6 C22 H222 SING N N 61 
A1AF6 C22 H221 SING N N 62 
A1AF6 C21 H212 SING N N 63 
A1AF6 C21 H211 SING N N 64 
A1AF6 C20 H202 SING N N 65 
A1AF6 C20 H201 SING N N 66 
# 
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 
A1AF6 SMILES           ACDLabs              12.01 "O=C1Nc2c(cccc2C=C1)N1N=C(NC1=O)C1CCCN(CCC2CCCCC2)C1"                                                                                                                                          
A1AF6 InChI            InChI                1.06  "InChI=1S/C24H31N5O2/c30-21-12-11-18-8-4-10-20(22(18)25-21)29-24(31)26-23(27-29)19-9-5-14-28(16-19)15-13-17-6-2-1-3-7-17/h4,8,10-12,17,19H,1-3,5-7,9,13-16H2,(H,25,30)(H,26,27,31)/t19-/m0/s1" 
A1AF6 InChIKey         InChI                1.06  PKPAUALIHFTDDG-IBGZPJMESA-N                                                                                                                                                                    
A1AF6 SMILES_CANONICAL CACTVS               3.385 "O=C1Nc2c(cccc2N3N=C(NC3=O)[C@H]4CCCN(CCC5CCCCC5)C4)C=C1"                                                                                                                                      
A1AF6 SMILES           CACTVS               3.385 "O=C1Nc2c(cccc2N3N=C(NC3=O)[CH]4CCCN(CCC5CCCCC5)C4)C=C1"                                                                                                                                       
A1AF6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)N3C(=O)NC(=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2"                                                                                                                                
A1AF6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)N3C(=O)NC(=N3)C4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2"                                                                                                                                    
# 
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 
A1AF6 "SYSTEMATIC NAME" ACDLabs              12.01 "(8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one"   
A1AF6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-[3-[(3~{S})-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxidanylidene-4~{H}-1,2,4-triazol-1-yl]-1~{H}-quinolin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AF6 "Create component" 2024-02-28 RCSB 
A1AF6 "Initial release"  2025-03-05 RCSB 
# 
