data_A1BDO
# 
_chem_comp.id                                    A1BDO 
_chem_comp.name                                  "N-[2-(6-methylpyridin-3-yl)ethyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        212.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDO 
_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        7HL8 
_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 
A1BDO N1  N1  N 0 1 Y N N N N N -10.008 -71.777 -19.176 -3.828 0.218  -1.149 N1  A1BDO 1  
A1BDO C4  C1  C 0 1 Y N N N N N -7.741  -71.500 -19.955 -2.032 -0.743 0.018  C4  A1BDO 2  
A1BDO C5  C2  C 0 1 N N N N N N -6.263  -71.763 -19.767 -0.698 -1.443 -0.005 C5  A1BDO 3  
A1BDO C6  C3  C 0 1 N N N N N N -5.371  -70.546 -20.012 0.424  -0.403 0.007  C6  A1BDO 4  
A1BDO C7  C4  C 0 1 Y N N N N N -2.949  -70.023 -20.422 2.902  -0.338 -0.009 C7  A1BDO 5  
A1BDO C8  C5  C 0 1 Y N N N N N -1.619  -70.425 -20.362 4.133  -0.981 -0.031 C8  A1BDO 6  
A1BDO C10 C6  C 0 1 Y N N N N N -0.933  -68.361 -21.374 5.241  1.141  0.005  C10 A1BDO 7  
A1BDO C13 C7  C 0 1 Y N N N N N -8.683  -71.975 -19.059 -2.660 -0.394 -1.162 C13 A1BDO 8  
A1BDO N   N2  N 0 1 N N N N N N -3.952  -70.867 -19.960 1.721  -1.084 -0.016 N   A1BDO 9  
A1BDO C   C8  C 0 1 N N N N N N -11.938 -70.909 -20.375 -5.774 1.220  -0.062 C   A1BDO 10 
A1BDO C1  C9  C 0 1 Y N N N N N -10.456 -71.069 -20.232 -4.440 0.521  -0.021 C1  A1BDO 11 
A1BDO C11 C10 C 0 1 Y N N N N N -2.249  -67.962 -21.447 4.017  1.785  0.032  C11 A1BDO 12 
A1BDO C12 C11 C 0 1 Y N N N N N -3.258  -68.778 -20.963 2.848  1.050  0.025  C12 A1BDO 13 
A1BDO C2  C12 C 0 1 Y N N N N N -9.572  -70.541 -21.171 -3.872 0.203  1.198  C2  A1BDO 14 
A1BDO C3  C13 C 0 1 Y N N N N N -8.219  -70.772 -21.030 -2.645 -0.441 1.225  C3  A1BDO 15 
A1BDO C9  C14 C 0 1 Y N N N N N -0.618  -69.589 -20.836 5.298  -0.240 -0.024 C9  A1BDO 16 
A1BDO H6  H1  H 0 1 N N N N N N -6.103  -72.105 -18.734 -0.609 -2.085 0.871  H6  A1BDO 17 
A1BDO H5  H2  H 0 1 N N N N N N -5.963  -72.557 -20.467 -0.621 -2.049 -0.908 H5  A1BDO 18 
A1BDO H7  H3  H 0 1 N N N N N N -5.602  -70.135 -21.006 0.335  0.238  -0.869 H7  A1BDO 19 
A1BDO H8  H4  H 0 1 N N N N N N -5.589  -69.790 -19.243 0.348  0.203  0.910  H8  A1BDO 20 
A1BDO H10 H5  H 0 1 N N N N N N -1.365  -71.389 -19.946 4.178  -2.060 -0.053 H10 A1BDO 21 
A1BDO H12 H6  H 0 1 N N N N N N -0.150  -67.712 -21.738 6.154  1.718  0.010  H12 A1BDO 22 
A1BDO H15 H7  H 0 1 N N N N N N -8.331  -72.542 -18.210 -2.189 -0.626 -2.106 H15 A1BDO 23 
A1BDO H9  H8  H 0 1 N N N N N N -3.746  -71.031 -18.995 1.760  -2.053 -0.035 H9  A1BDO 24 
A1BDO H1  H9  H 0 1 N N N N N N -12.445 -71.426 -19.547 -6.573 0.479  -0.087 H1  A1BDO 25 
A1BDO H   H10 H 0 1 N N N N N N -12.195 -69.840 -20.352 -5.885 1.844  0.825  H   A1BDO 26 
A1BDO H2  H11 H 0 1 N N N N N N -12.263 -71.344 -21.332 -5.830 1.844  -0.954 H2  A1BDO 27 
A1BDO H13 H12 H 0 1 N N N N N N -2.496  -67.006 -21.885 3.976  2.864  0.058  H13 A1BDO 28 
A1BDO H14 H13 H 0 1 N N N N N N -4.286  -68.448 -21.005 1.893  1.554  0.046  H14 A1BDO 29 
A1BDO H3  H14 H 0 1 N N N N N N -9.942  -69.957 -22.001 -4.378 0.454  2.119  H3  A1BDO 30 
A1BDO H4  H15 H 0 1 N N N N N N -7.529  -70.382 -21.763 -2.178 -0.701 2.163  H4  A1BDO 31 
A1BDO H11 H16 H 0 1 N N N N N N 0.414   -69.903 -20.783 6.255  -0.740 -0.041 H11 A1BDO 32 
# 
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 
A1BDO C1  C   SING N N 1  
A1BDO C1  C2  SING Y N 2  
A1BDO C2  C3  DOUB Y N 3  
A1BDO C3  C4  SING Y N 4  
A1BDO C5  C4  SING N N 5  
A1BDO C6  C5  SING N N 6  
A1BDO N   C6  SING N N 7  
A1BDO C7  N   SING N N 8  
A1BDO C7  C8  SING Y N 9  
A1BDO C8  C9  DOUB Y N 10 
A1BDO C9  C10 SING Y N 11 
A1BDO C10 C11 DOUB Y N 12 
A1BDO C11 C12 SING Y N 13 
A1BDO C12 C7  DOUB Y N 14 
A1BDO C4  C13 DOUB Y N 15 
A1BDO C13 N1  SING Y N 16 
A1BDO N1  C1  DOUB Y N 17 
A1BDO C5  H6  SING N N 18 
A1BDO C5  H5  SING N N 19 
A1BDO C6  H7  SING N N 20 
A1BDO C6  H8  SING N N 21 
A1BDO C8  H10 SING N N 22 
A1BDO C10 H12 SING N N 23 
A1BDO C13 H15 SING N N 24 
A1BDO N   H9  SING N N 25 
A1BDO C   H1  SING N N 26 
A1BDO C   H   SING N N 27 
A1BDO C   H2  SING N N 28 
A1BDO C11 H13 SING N N 29 
A1BDO C12 H14 SING N N 30 
A1BDO C2  H3  SING N N 31 
A1BDO C3  H4  SING N N 32 
A1BDO C9  H11 SING N N 33 
# 
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 
A1BDO SMILES           ACDLabs              14.52   "Cc1ccc(CCNc2ccccc2)cn1"                                                                 
A1BDO InChI            InChI                1.06    "InChI=1S/C14H16N2/c1-12-7-8-13(11-16-12)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3" 
A1BDO InChIKey         InChI                1.06    NYZHDBKVHXVXBL-UHFFFAOYSA-N                                                              
A1BDO SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(CCNc2ccccc2)cn1"                                                                 
A1BDO SMILES           CACTVS               3.385   "Cc1ccc(CCNc2ccccc2)cn1"                                                                 
A1BDO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cn1)CCNc2ccccc2"                                                                 
A1BDO SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cn1)CCNc2ccccc2"                                                                 
# 
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 
A1BDO "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-(6-methylpyridin-3-yl)ethyl]aniline"    
A1BDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-(6-methylpyridin-3-yl)ethyl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDO "Create component" 2024-10-15 RCSB 
A1BDO "Initial release"  2024-10-30 RCSB 
# 
