data_A1BBV
# 
_chem_comp.id                                    A1BBV 
_chem_comp.name                                  "N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        425.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBV 
_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        9DTA 
_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 
A1BBV C4  C1  C 0 1 Y N N N N N -5.691  36.427 -18.859 -4.982 -0.558 0.690  C4  A1BBV 1  
A1BBV C5  C2  C 0 1 N N N N N N -7.126  36.772 -18.527 -3.979 -1.683 0.683  C5  A1BBV 2  
A1BBV C6  C3  C 0 1 N N N N N N -7.721  35.877 -17.464 -2.585 -1.113 0.670  C6  A1BBV 3  
A1BBV C10 C4  C 0 1 Y N N N N N -9.165  33.827 -15.830 0.748  -2.103 -0.157 C10 A1BBV 4  
A1BBV C15 C5  C 0 1 N N N N N N -12.057 30.007 -17.283 3.154  1.834  1.890  C15 A1BBV 5  
A1BBV C17 C6  C 0 1 Y N N N N N -11.069 32.324 -17.196 1.356  0.333  1.036  C17 A1BBV 6  
A1BBV C21 C7  C 0 1 Y N N N N N -12.589 32.977 -13.599 5.963  -0.046 -0.499 C21 A1BBV 7  
A1BBV C22 C8  C 0 1 Y N N N N N -12.080 33.448 -12.387 7.108  -0.840 -0.416 C22 A1BBV 8  
A1BBV C24 C9  C 0 1 Y N N N N N -13.110 35.589 -12.761 8.455  1.050  -1.008 C24 A1BBV 9  
A1BBV C26 C10 C 0 1 Y N N N N N -13.359 33.842 -14.388 6.079  1.302  -0.841 C26 A1BBV 10 
A1BBV C28 C11 C 0 1 Y N N N N N -3.957  34.771 -19.179 -6.431 0.922  1.903  C28 A1BBV 11 
A1BBV C1  C12 C 0 1 N N N N N N -5.540  39.240 -20.643 -5.561 -1.474 -2.341 C1  A1BBV 12 
A1BBV O2  O1  O 0 1 N N N N N N -5.229  38.720 -19.351 -4.863 -0.417 -1.681 O2  A1BBV 13 
A1BBV C3  C13 C 0 1 Y N N N N N -4.810  37.403 -19.325 -5.379 0.022  -0.505 C3  A1BBV 14 
A1BBV O7  O2  O 0 1 N N N N N N -7.456  36.031 -16.278 -2.421 0.089  0.667  O7  A1BBV 15 
A1BBV N8  N1  N 0 1 N N N N N N -8.516  34.891 -17.943 -1.519 -1.938 0.662  N8  A1BBV 16 
A1BBV C9  C14 C 0 1 Y N N N N N -9.297  33.964 -17.211 -0.226 -1.411 0.552  C9  A1BBV 17 
A1BBV C11 C15 C 0 1 Y N N N N N -9.976  32.949 -15.133 2.021  -1.582 -0.262 C11 A1BBV 18 
A1BBV C12 C16 C 0 1 Y N N N N N -10.926 32.202 -15.816 2.328  -0.363 0.335  C12 A1BBV 19 
A1BBV N13 N2  N 0 1 N N N N N N -11.756 31.303 -15.162 3.627  0.149  0.208  N13 A1BBV 20 
A1BBV C14 C17 C 0 1 N N N N N N -11.879 29.966 -15.764 3.875  1.553  0.565  C14 A1BBV 21 
A1BBV C16 C18 C 0 1 N N N N N N -12.039 31.411 -17.900 1.650  1.662  1.680  C16 A1BBV 22 
A1BBV C18 C19 C 0 1 Y N N N N N -10.251 33.211 -17.889 0.082  -0.199 1.151  C18 A1BBV 23 
A1BBV C19 C20 C 0 1 N N N N N N -12.407 31.549 -14.004 4.632  -0.632 -0.234 C19 A1BBV 24 
A1BBV O20 O3  O 0 1 N N N N N N -12.830 30.647 -13.304 4.444  -1.820 -0.414 O20 A1BBV 25 
A1BBV C23 C21 C 0 1 Y N N N N N -12.344 34.745 -11.973 8.346  -0.288 -0.670 C23 A1BBV 26 
A1BBV C25 C22 C 0 1 Y N N N N N -13.615 35.136 -13.965 7.324  1.842  -1.093 C25 A1BBV 27 
A1BBV C27 C23 C 0 1 Y N N N N N -5.238  35.106 -18.792 -5.509 -0.111 1.886  C27 A1BBV 28 
A1BBV C29 C24 C 0 1 Y N N N N N -3.098  35.743 -19.646 -6.841 1.507  0.724  C29 A1BBV 29 
A1BBV C30 C25 C 0 1 Y N N N N N -3.513  37.074 -19.720 -6.317 1.065  -0.493 C30 A1BBV 30 
A1BBV C31 C26 C 0 1 N N N N N N -2.569  38.082 -20.117 -6.738 1.668  -1.721 C31 A1BBV 31 
A1BBV N32 N3  N 0 1 N N N N N N -1.769  38.843 -20.409 -7.072 2.148  -2.695 N32 A1BBV 32 
A1BBV H1  H1  H 0 1 N N N N N N -7.162  37.812 -18.170 -4.113 -2.295 1.575  H1  A1BBV 33 
A1BBV H2  H2  H 0 1 N N N N N N -7.729  36.678 -19.442 -4.129 -2.298 -0.205 H2  A1BBV 34 
A1BBV H3  H3  H 0 1 N N N N N N -8.425  34.410 -15.301 0.511  -3.049 -0.620 H3  A1BBV 35 
A1BBV H4  H4  H 0 1 N N N N N N -13.023 29.540 -17.526 3.499  1.132  2.649  H4  A1BBV 36 
A1BBV H5  H5  H 0 1 N N N N N N -11.243 29.424 -17.738 3.366  2.853  2.212  H5  A1BBV 37 
A1BBV H6  H6  H 0 1 N N N N N N -11.478 32.799 -11.769 7.025  -1.884 -0.152 H6  A1BBV 38 
A1BBV H7  H7  H 0 1 N N N N N N -13.312 36.599 -12.435 9.427  1.477  -1.205 H7  A1BBV 39 
A1BBV H8  H8  H 0 1 N N N N N N -13.755 33.498 -15.332 5.197  1.922  -0.908 H8  A1BBV 40 
A1BBV H9  H9  H 0 1 N N N N N N -3.626  33.745 -19.116 -6.837 1.264  2.843  H9  A1BBV 41 
A1BBV H10 H10 H 0 1 N N N N N N -5.860  40.288 -20.550 -5.594 -2.349 -1.691 H10 A1BBV 42 
A1BBV H11 H11 H 0 1 N N N N N N -4.648  39.185 -21.285 -6.577 -1.152 -2.569 H11 A1BBV 43 
A1BBV H12 H12 H 0 1 N N N N N N -6.351  38.647 -21.091 -5.044 -1.729 -3.266 H12 A1BBV 44 
A1BBV H13 H13 H 0 1 N N N N N N -8.557  34.807 -18.939 -1.648 -2.897 0.732  H13 A1BBV 45 
A1BBV H14 H14 H 0 1 N N N N N N -9.870  32.845 -14.063 2.780  -2.120 -0.809 H14 A1BBV 46 
A1BBV H15 H15 H 0 1 N N N N N N -12.751 29.462 -15.323 3.483  2.207  -0.214 H15 A1BBV 47 
A1BBV H16 H16 H 0 1 N N N N N N -10.969 29.393 -15.533 4.945  1.720  0.684  H16 A1BBV 48 
A1BBV H17 H17 H 0 1 N N N N N N -11.747 31.331 -18.958 1.143  1.715  2.644  H17 A1BBV 49 
A1BBV H18 H18 H 0 1 N N N N N N -13.048 31.843 -17.830 1.283  2.462  1.037  H18 A1BBV 50 
A1BBV H19 H19 H 0 1 N N N N N N -10.357 33.316 -18.959 -0.676 0.337  1.702  H19 A1BBV 51 
A1BBV H20 H20 H 0 1 N N N N N N -11.951 35.099 -11.032 9.233  -0.901 -0.606 H20 A1BBV 52 
A1BBV H21 H21 H 0 1 N N N N N N -14.212 35.794 -14.579 7.415  2.885  -1.357 H21 A1BBV 53 
A1BBV H22 H22 H 0 1 N N N N N N -5.902  34.335 -18.431 -5.199 -0.570 2.813  H22 A1BBV 54 
A1BBV H23 H23 H 0 1 N N N N N N -2.099  35.474 -19.956 -7.561 2.312  0.742  H23 A1BBV 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 
A1BBV C1  O2  SING N N 1  
A1BBV N32 C31 TRIP N N 2  
A1BBV C31 C30 SING N N 3  
A1BBV C30 C29 DOUB Y N 4  
A1BBV C30 C3  SING Y N 5  
A1BBV C29 C28 SING Y N 6  
A1BBV O2  C3  SING N N 7  
A1BBV C3  C4  DOUB Y N 8  
A1BBV C28 C27 DOUB Y N 9  
A1BBV C4  C27 SING Y N 10 
A1BBV C4  C5  SING N N 11 
A1BBV C5  C6  SING N N 12 
A1BBV N8  C6  SING N N 13 
A1BBV N8  C9  SING N N 14 
A1BBV C16 C15 SING N N 15 
A1BBV C16 C17 SING N N 16 
A1BBV C18 C9  DOUB Y N 17 
A1BBV C18 C17 SING Y N 18 
A1BBV C6  O7  DOUB N N 19 
A1BBV C15 C14 SING N N 20 
A1BBV C9  C10 SING Y N 21 
A1BBV C17 C12 DOUB Y N 22 
A1BBV C10 C11 DOUB Y N 23 
A1BBV C12 N13 SING N N 24 
A1BBV C12 C11 SING Y N 25 
A1BBV C14 N13 SING N N 26 
A1BBV N13 C19 SING N N 27 
A1BBV C26 C25 DOUB Y N 28 
A1BBV C26 C21 SING Y N 29 
A1BBV C19 C21 SING N N 30 
A1BBV C19 O20 DOUB N N 31 
A1BBV C25 C24 SING Y N 32 
A1BBV C21 C22 DOUB Y N 33 
A1BBV C24 C23 DOUB Y N 34 
A1BBV C22 C23 SING Y N 35 
A1BBV C5  H1  SING N N 36 
A1BBV C5  H2  SING N N 37 
A1BBV C10 H3  SING N N 38 
A1BBV C15 H4  SING N N 39 
A1BBV C15 H5  SING N N 40 
A1BBV C22 H6  SING N N 41 
A1BBV C24 H7  SING N N 42 
A1BBV C26 H8  SING N N 43 
A1BBV C28 H9  SING N N 44 
A1BBV C1  H10 SING N N 45 
A1BBV C1  H11 SING N N 46 
A1BBV C1  H12 SING N N 47 
A1BBV N8  H13 SING N N 48 
A1BBV C11 H14 SING N N 49 
A1BBV C14 H15 SING N N 50 
A1BBV C14 H16 SING N N 51 
A1BBV C16 H17 SING N N 52 
A1BBV C16 H18 SING N N 53 
A1BBV C18 H19 SING N N 54 
A1BBV C23 H20 SING N N 55 
A1BBV C25 H21 SING N N 56 
A1BBV C27 H22 SING N N 57 
A1BBV C29 H23 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 
A1BBV SMILES           ACDLabs              14.52 "N#Cc1cccc(CC(=O)Nc2ccc3c(CCCN3C(=O)c3ccccc3)c2)c1OC"                                                                                                                    
A1BBV InChI            InChI                1.06  "InChI=1S/C26H23N3O3/c1-32-25-20(9-5-10-21(25)17-27)16-24(30)28-22-12-13-23-19(15-22)11-6-14-29(23)26(31)18-7-3-2-4-8-18/h2-5,7-10,12-13,15H,6,11,14,16H2,1H3,(H,28,30)" 
A1BBV InChIKey         InChI                1.06  FBPFRQJGDYZWBK-UHFFFAOYSA-N                                                                                                                                              
A1BBV SMILES_CANONICAL CACTVS               3.385 "COc1c(CC(=O)Nc2ccc3N(CCCc3c2)C(=O)c4ccccc4)cccc1C#N"                                                                                                                    
A1BBV SMILES           CACTVS               3.385 "COc1c(CC(=O)Nc2ccc3N(CCCc3c2)C(=O)c4ccccc4)cccc1C#N"                                                                                                                    
A1BBV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cccc1C#N)CC(=O)Nc2ccc3c(c2)CCCN3C(=O)c4ccccc4"                                                                                                                    
A1BBV SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(cccc1C#N)CC(=O)Nc2ccc3c(c2)CCCN3C(=O)c4ccccc4"                                                                                                                    
# 
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 
A1BBV "SYSTEMATIC NAME" ACDLabs              14.52 "N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide"               
A1BBV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-cyano-2-methoxy-phenyl)-~{N}-[1-(phenylcarbonyl)-3,4-dihydro-2~{H}-quinolin-6-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BBV "Create component" 2024-10-01 RCSB 
A1BBV "Initial release"  2024-10-16 RCSB 
# 
