data_A1BFI
# 
_chem_comp.id                                    A1BFI 
_chem_comp.name                                  N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_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                        204.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFI 
_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        7HM9 
_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 
A1BFI N1  N1  N 0 1 N N N N N N -46.221 -3.737 -23.923 -3.242 -0.190 0.287  N1  A1BFI 1  
A1BFI C4  C1  C 0 1 Y N N N N N -44.716 -5.457 -24.814 -0.873 0.103  -0.244 C4  A1BFI 2  
A1BFI C5  C2  C 0 1 Y N N N N N -44.488 -6.795 -24.466 -0.568 -1.242 -0.473 C5  A1BFI 3  
A1BFI C6  C3  C 0 1 Y N N N N N -44.104 -7.724 -25.410 0.742  -1.660 -0.444 C6  A1BFI 4  
A1BFI C7  C4  C 0 1 Y N N N N N -43.926 -7.332 -26.744 1.764  -0.748 -0.188 C7  A1BFI 5  
A1BFI C8  C5  C 0 1 N N N N N N -43.209 -7.917 -29.048 4.173  -0.219 -0.191 C8  A1BFI 6  
A1BFI C10 C6  C 0 1 N N N N N N -43.954 -5.609 -28.555 2.550  1.602  0.312  C10 A1BFI 7  
A1BFI C1  C7  C 0 1 N N N N N N -46.453 -2.484 -23.217 -2.916 -1.501 0.853  C1  A1BFI 8  
A1BFI C11 C8  C 0 1 Y N N N N N -44.154 -6.006 -27.122 1.467  0.591  0.039  C11 A1BFI 9  
A1BFI C12 C9  C 0 1 Y N N N N N -44.535 -5.080 -26.143 0.154  1.015  0.012  C12 A1BFI 10 
A1BFI C2  C10 C 0 1 N N N N N N -47.302 -4.166 -24.803 -4.619 0.309  0.340  C2  A1BFI 11 
A1BFI C3  C11 C 0 1 N N N N N N -45.104 -4.458 -23.758 -2.275 0.560  -0.278 C3  A1BFI 12 
A1BFI C9  C12 C 0 1 N N N N N N -42.859 -6.461 -29.171 3.822  0.904  0.794  C9  A1BFI 13 
A1BFI N2  N2  N 0 1 N N N N N N -43.548 -8.266 -27.680 3.081  -1.201 -0.160 N2  A1BFI 14 
A1BFI O1  O1  O 0 1 N N N N N N -44.369 -4.294 -22.787 -2.559 1.613  -0.816 O1  A1BFI 15 
A1BFI H7  H1  H 0 1 N N N N N N -44.615 -7.105 -23.439 -1.359 -1.950 -0.671 H7  A1BFI 16 
A1BFI H8  H2  H 0 1 N N N N N N -43.941 -8.752 -25.122 0.979  -2.699 -0.619 H8  A1BFI 17 
A1BFI H11 H3  H 0 1 N N N N N N -42.347 -8.521 -29.368 4.274  0.189  -1.196 H11 A1BFI 18 
A1BFI H10 H4  H 0 1 N N N N N N -44.070 -8.134 -29.697 5.107  -0.695 0.110  H10 A1BFI 19 
A1BFI H15 H5  H 0 1 N N N N N N -43.664 -4.549 -28.604 2.766  2.155  -0.602 H15 A1BFI 20 
A1BFI H14 H6  H 0 1 N N N N N N -44.891 -5.759 -29.111 2.210  2.295  1.081  H14 A1BFI 21 
A1BFI H3  H7  H 0 1 N N N N N N -45.583 -2.252 -22.585 -2.941 -2.253 0.064  H3  A1BFI 22 
A1BFI H1  H8  H 0 1 N N N N N N -46.602 -1.674 -23.947 -1.919 -1.469 1.293  H1  A1BFI 23 
A1BFI H2  H9  H 0 1 N N N N N N -47.350 -2.579 -22.587 -3.645 -1.757 1.622  H2  A1BFI 24 
A1BFI H16 H10 H 0 1 N N N N N N -44.692 -4.049 -26.425 -0.080 2.054  0.189  H16 A1BFI 25 
A1BFI H6  H11 H 0 1 N N N N N N -47.028 -5.116 -25.285 -4.666 1.295  -0.122 H6  A1BFI 26 
A1BFI H5  H12 H 0 1 N N N N N N -48.221 -4.305 -24.214 -5.274 -0.376 -0.197 H5  A1BFI 27 
A1BFI H4  H13 H 0 1 N N N N N N -47.473 -3.400 -25.574 -4.939 0.380  1.380  H4  A1BFI 28 
A1BFI H13 H14 H 0 1 N N N N N N -41.911 -6.269 -28.648 3.655  0.483  1.785  H13 A1BFI 29 
A1BFI H12 H15 H 0 1 N N N N N N -42.750 -6.201 -30.234 4.640  1.623  0.834  H12 A1BFI 30 
A1BFI H9  H16 H 0 1 N N N N N N -42.742 -8.724 -27.304 3.274  -2.151 -0.120 H9  A1BFI 31 
# 
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 
A1BFI C1  N1  SING N N 1  
A1BFI N1  C2  SING N N 2  
A1BFI N1  C3  SING N N 3  
A1BFI C3  O1  DOUB N N 4  
A1BFI C3  C4  SING N N 5  
A1BFI C4  C5  DOUB Y N 6  
A1BFI C5  C6  SING Y N 7  
A1BFI C6  C7  DOUB Y N 8  
A1BFI C7  N2  SING N N 9  
A1BFI N2  C8  SING N N 10 
A1BFI C8  C9  SING N N 11 
A1BFI C9  C10 SING N N 12 
A1BFI C10 C11 SING N N 13 
A1BFI C11 C12 DOUB Y N 14 
A1BFI C4  C12 SING Y N 15 
A1BFI C7  C11 SING Y N 16 
A1BFI C5  H7  SING N N 17 
A1BFI C6  H8  SING N N 18 
A1BFI C8  H11 SING N N 19 
A1BFI C8  H10 SING N N 20 
A1BFI C10 H15 SING N N 21 
A1BFI C10 H14 SING N N 22 
A1BFI C1  H3  SING N N 23 
A1BFI C1  H1  SING N N 24 
A1BFI C1  H2  SING N N 25 
A1BFI C12 H16 SING N N 26 
A1BFI C2  H6  SING N N 27 
A1BFI C2  H5  SING N N 28 
A1BFI C2  H4  SING N N 29 
A1BFI C9  H13 SING N N 30 
A1BFI C9  H12 SING N N 31 
A1BFI N2  H9  SING N N 32 
# 
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 
A1BFI SMILES           ACDLabs              14.52   "CN(C)C(=O)c1ccc2NCCCc2c1"                                                               
A1BFI InChI            InChI                1.06    "InChI=1S/C12H16N2O/c1-14(2)12(15)10-5-6-11-9(8-10)4-3-7-13-11/h5-6,8,13H,3-4,7H2,1-2H3" 
A1BFI InChIKey         InChI                1.06    WKHXWPZSIXHQAS-UHFFFAOYSA-N                                                              
A1BFI SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)c1ccc2NCCCc2c1"                                                               
A1BFI SMILES           CACTVS               3.385   "CN(C)C(=O)c1ccc2NCCCc2c1"                                                               
A1BFI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)c1ccc2c(c1)CCCN2"                                                             
A1BFI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)c1ccc2c(c1)CCCN2"                                                             
# 
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 
A1BFI "SYSTEMATIC NAME" ACDLabs              14.52   N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxamide         
A1BFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N},~{N}-dimethyl-1,2,3,4-tetrahydroquinoline-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 
A1BFI "Create component" 2024-11-04 RCSB 
A1BFI "Initial release"  2024-11-27 RCSB 
# 
