data_A1B0W
# 
_chem_comp.id                                    A1B0W 
_chem_comp.name                                  "N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        397.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B0W 
_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        9NSR 
_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 
A1B0W C15 C1  C 0 1 N N N N N N 14.798 -26.147 27.154 3.717  -0.615 -0.107 C15 A1B0W 1  
A1B0W C20 C2  C 0 1 N N N N N N 9.160  -27.248 27.548 7.694  2.412  0.355  C20 A1B0W 2  
A1B0W C21 C3  C 0 1 N N N N N N 9.456  -27.938 26.207 8.341  1.541  -0.745 C21 A1B0W 3  
A1B0W C22 C4  C 0 1 N N N N N N 10.926 -28.292 25.981 8.624  0.175  -0.180 C22 A1B0W 4  
A1B0W C26 C5  C 0 1 Y N N N N N 19.818 -26.103 32.156 -3.418 -1.063 0.032  C26 A1B0W 5  
A1B0W C02 C6  C 0 1 N N N N N N 21.136 -27.030 35.720 -7.213 -0.963 0.086  C02 A1B0W 6  
A1B0W C03 C7  C 0 1 Y N N N N N 22.390 -26.626 33.483 -5.535 0.826  -0.017 C03 A1B0W 7  
A1B0W C04 C8  C 0 1 Y N N N N N 22.376 -26.303 32.074 -4.206 1.273  -0.056 C04 A1B0W 8  
A1B0W C05 C9  C 0 1 Y N N N N N 23.628 -26.253 31.381 -3.931 2.642  -0.119 C05 A1B0W 9  
A1B0W C06 C10 C 0 1 Y N N N N N 24.852 -26.494 31.976 -4.970 3.546  -0.143 C06 A1B0W 10 
A1B0W C07 C11 C 0 1 Y N N N N N 24.865 -26.808 33.339 -6.285 3.103  -0.103 C07 A1B0W 11 
A1B0W C08 C12 C 0 1 Y N N N N N 23.688 -26.872 34.064 -6.570 1.756  -0.041 C08 A1B0W 12 
A1B0W C09 C13 C 0 1 Y N N N N N 21.014 -26.059 31.520 -3.105 0.292  -0.031 C09 A1B0W 13 
A1B0W C11 C14 C 0 1 Y N N N N N 18.972 -25.528 29.970 -1.118 -1.213 -0.002 C11 A1B0W 14 
A1B0W C12 C15 C 0 1 N N N N N N 18.154 -25.163 28.688 0.208  -1.840 0.001  C12 A1B0W 15 
A1B0W C14 C16 C 0 1 N N N N N N 15.799 -25.024 27.520 2.640  -1.700 -0.046 C14 A1B0W 16 
A1B0W C16 C17 C 0 1 N N N N N N 13.458 -25.544 26.790 5.100  -1.269 -0.105 C16 A1B0W 17 
A1B0W C18 C18 C 0 1 N N N N N N 11.336 -25.941 27.911 6.078  0.623  1.001  C18 A1B0W 18 
A1B0W C19 C19 C 0 1 N N N N N N 10.370 -26.984 28.435 6.287  2.080  0.548  C19 A1B0W 19 
A1B0W C23 C20 C 0 1 N N N N N N 11.880 -27.112 25.763 7.470  -0.818 -0.403 C23 A1B0W 20 
A1B0W C25 C21 C 0 1 Y N N N N N 18.672 -25.799 31.259 -2.284 -1.880 0.044  C25 A1B0W 21 
A1B0W C27 C22 C 0 1 N N N N N N 19.817 -26.442 33.637 -4.844 -1.450 0.072  C27 A1B0W 22 
A1B0W N01 N1  N 0 1 N N N N N N 21.162 -26.691 34.228 -5.814 -0.526 0.046  N01 A1B0W 23 
A1B0W N13 N2  N 0 1 N N N N N N 16.722 -25.306 28.614 1.316  -1.074 -0.048 N13 A1B0W 24 
A1B0W N17 N3  N 0 1 N N N N N N 12.387 -26.617 27.071 6.135  -0.227 -0.163 N17 A1B0W 25 
A1B0W O24 O1  O 0 1 N N N N N N 18.712 -24.746 27.727 0.308  -3.052 0.046  O24 A1B0W 26 
A1B0W O28 O2  O 0 1 N N N N N N 18.852 -26.518 34.341 -5.142 -2.629 0.127  O28 A1B0W 27 
A1B0W S10 S1  S 0 1 Y N N N N N 20.724 -25.646 29.837 -1.412 0.515  -0.068 S10 A1B0W 28 
A1B0W H1  H1  H 0 1 N N N N N N 14.673 -26.820 28.015 3.593  -0.031 -1.019 H1  A1B0W 29 
A1B0W H2  H2  H 0 1 N N N N N N 15.186 -26.717 26.297 3.623  0.039  0.760  H2  A1B0W 30 
A1B0W H3  H3  H 0 1 N N N N N N 8.681  -26.281 27.333 8.228  2.255  1.292  H3  A1B0W 31 
A1B0W H4  H4  H 0 1 N N N N N N 8.462  -27.886 28.110 7.776  3.461  0.070  H4  A1B0W 32 
A1B0W H5  H5  H 0 1 N N N N N N 9.137  -27.265 25.398 7.657  1.452  -1.590 H5  A1B0W 33 
A1B0W H6  H6  H 0 1 N N N N N N 8.869  -28.867 26.163 9.271  2.002  -1.076 H6  A1B0W 34 
A1B0W H7  H7  H 0 1 N N N N N N 10.983 -28.938 25.093 9.524  -0.221 -0.653 H7  A1B0W 35 
A1B0W H8  H8  H 0 1 N N N N N N 11.277 -28.849 26.863 8.804  0.268  0.891  H8  A1B0W 36 
A1B0W H9  H9  H 0 1 N N N N N N 20.097 -27.023 36.080 -7.575 -1.115 -0.930 H9  A1B0W 37 
A1B0W H10 H10 H 0 1 N N N N N N 21.572 -28.028 35.877 -7.286 -1.897 0.642  H10 A1B0W 38 
A1B0W H11 H11 H 0 1 N N N N N N 21.721 -26.283 36.276 -7.817 -0.200 0.576  H11 A1B0W 39 
A1B0W H12 H12 H 0 1 N N N N N N 23.615 -26.012 30.328 -2.909 2.989  -0.149 H12 A1B0W 40 
A1B0W H13 H13 H 0 1 N N N N N N 25.769 -26.442 31.407 -4.761 4.604  -0.191 H13 A1B0W 41 
A1B0W H14 H14 H 0 1 N N N N N N 25.806 -27.003 33.832 -7.091 3.821  -0.122 H14 A1B0W 42 
A1B0W H15 H15 H 0 1 N N N N N N 23.743 -27.118 35.114 -7.597 1.422  -0.011 H15 A1B0W 43 
A1B0W H16 H16 H 0 1 N N N N N N 16.399 -24.806 26.624 2.734  -2.354 -0.913 H16 A1B0W 44 
A1B0W H17 H17 H 0 1 N N N N N N 15.216 -24.133 27.796 2.764  -2.285 0.865  H17 A1B0W 45 
A1B0W H18 H18 H 0 1 N N N N N N 13.445 -25.268 25.725 5.225  -1.854 0.807  H18 A1B0W 46 
A1B0W H19 H19 H 0 1 N N N N N N 13.267 -24.651 27.403 5.194  -1.923 -0.972 H19 A1B0W 47 
A1B0W H20 H20 H 0 1 N N N N N N 11.816 -25.426 28.756 6.865  0.340  1.701  H20 A1B0W 48 
A1B0W H21 H21 H 0 1 N N N N N N 10.790 -25.209 27.298 5.105  0.524  1.482  H21 A1B0W 49 
A1B0W H22 H22 H 0 1 N N N N N N 10.006 -26.648 29.417 5.868  2.747  1.301  H22 A1B0W 50 
A1B0W H23 H23 H 0 1 N N N N N N 10.920 -27.930 28.552 5.756  2.236  -0.391 H23 A1B0W 51 
A1B0W H24 H24 H 0 1 N N N N N N 12.728 -27.439 25.144 7.512  -1.180 -1.430 H24 A1B0W 52 
A1B0W H25 H25 H 0 1 N N N N N N 11.344 -26.300 25.250 7.602  -1.666 0.269  H25 A1B0W 53 
A1B0W H26 H26 H 0 1 N N N N N N 17.654 -25.795 31.619 -2.340 -2.957 0.090  H26 A1B0W 54 
A1B0W H27 H27 H 0 1 N N N N N N 16.292 -25.655 29.447 1.236  -0.108 -0.085 H27 A1B0W 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 
A1B0W C23 C22 SING N N 1  
A1B0W C23 N17 SING N N 2  
A1B0W C22 C21 SING N N 3  
A1B0W C21 C20 SING N N 4  
A1B0W C16 N17 SING N N 5  
A1B0W C16 C15 SING N N 6  
A1B0W N17 C18 SING N N 7  
A1B0W C15 C14 SING N N 8  
A1B0W C14 N13 SING N N 9  
A1B0W C20 C19 SING N N 10 
A1B0W O24 C12 DOUB N N 11 
A1B0W C18 C19 SING N N 12 
A1B0W N13 C12 SING N N 13 
A1B0W C12 C11 SING N N 14 
A1B0W S10 C11 SING Y N 15 
A1B0W S10 C09 SING Y N 16 
A1B0W C11 C25 DOUB Y N 17 
A1B0W C25 C26 SING Y N 18 
A1B0W C05 C06 DOUB Y N 19 
A1B0W C05 C04 SING Y N 20 
A1B0W C09 C04 SING N N 21 
A1B0W C09 C26 DOUB Y N 22 
A1B0W C06 C07 SING Y N 23 
A1B0W C04 C03 DOUB Y N 24 
A1B0W C26 C27 SING N N 25 
A1B0W C07 C08 DOUB Y N 26 
A1B0W C03 C08 SING Y N 27 
A1B0W C03 N01 SING N N 28 
A1B0W C27 N01 SING N N 29 
A1B0W C27 O28 DOUB N N 30 
A1B0W N01 C02 SING N N 31 
A1B0W C15 H1  SING N N 32 
A1B0W C15 H2  SING N N 33 
A1B0W C20 H3  SING N N 34 
A1B0W C20 H4  SING N N 35 
A1B0W C21 H5  SING N N 36 
A1B0W C21 H6  SING N N 37 
A1B0W C22 H7  SING N N 38 
A1B0W C22 H8  SING N N 39 
A1B0W C02 H9  SING N N 40 
A1B0W C02 H10 SING N N 41 
A1B0W C02 H11 SING N N 42 
A1B0W C05 H12 SING N N 43 
A1B0W C06 H13 SING N N 44 
A1B0W C07 H14 SING N N 45 
A1B0W C08 H15 SING N N 46 
A1B0W C14 H16 SING N N 47 
A1B0W C14 H17 SING N N 48 
A1B0W C16 H18 SING N N 49 
A1B0W C16 H19 SING N N 50 
A1B0W C18 H20 SING N N 51 
A1B0W C18 H21 SING N N 52 
A1B0W C19 H22 SING N N 53 
A1B0W C19 H23 SING N N 54 
A1B0W C23 H24 SING N N 55 
A1B0W C23 H25 SING N N 56 
A1B0W C25 H26 SING N N 57 
A1B0W N13 H27 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 
A1B0W SMILES           ACDLabs              14.52   "O=C(NCCCN1CCCCCC1)c1cc2C(=O)N(C)c3ccccc3c2s1"                                                                                                             
A1B0W InChI            InChI                1.06    "InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)" 
A1B0W InChIKey         InChI                1.06    NVFMMXVDSJFVNO-UHFFFAOYSA-N                                                                                                                                
A1B0W SMILES_CANONICAL CACTVS               3.385   "CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4"                                                                                                             
A1B0W SMILES           CACTVS               3.385   "CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4"                                                                                                             
A1B0W SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccccc2-c3c(cc(s3)C(=O)NCCCN4CCCCCC4)C1=O"                                                                                                            
A1B0W SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccccc2-c3c(cc(s3)C(=O)NCCCN4CCCCCC4)C1=O"                                                                                                            
# 
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 
A1B0W "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide"   
A1B0W "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-(azepan-1-yl)propyl]-5-methyl-4-oxidanylidene-thieno[3,2-c]quinoline-2-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 
A1B0W "Create component" 2025-03-18 RCSB 
A1B0W "Initial release"  2025-03-26 RCSB 
# 
