data_A1IAO
# 
_chem_comp.id                                    A1IAO 
_chem_comp.name                                  "1-methyl-4-(2-naphthalen-1-ylethyl)-4H-pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        249.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAO 
_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        9F85 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IAO C10  C1  C 0 1 Y N N N N N 8.482  0.553  61.369 -2.293 1.479  -0.407 C10  A1IAO 1  
A1IAO C11  C2  C 0 1 Y N N N N N 8.342  0.350  59.977 -3.378 2.232  -0.077 C11  A1IAO 2  
A1IAO C12  C3  C 0 1 Y N N N N N 9.073  1.068  59.025 -4.523 1.644  0.458  C12  A1IAO 3  
A1IAO C14  C4  C 0 1 Y N N N N N 10.094 2.176  60.881 -3.487 -0.509 0.341  C14  A1IAO 4  
A1IAO C16  C5  C 0 1 Y N N N N N 11.201 3.359  62.691 -2.431 -2.651 0.215  C16  A1IAO 5  
A1IAO C17  C6  C 0 1 Y N N N N N 10.482 2.680  63.628 -1.292 -2.065 -0.333 C17  A1IAO 6  
A1IAO C01  C7  C 0 1 N N N N N N 6.294  6.108  67.729 5.490  -1.006 1.141  C01  A1IAO 7  
A1IAO C03  C8  C 0 1 N N N N N N 7.006  4.599  65.894 4.095  1.029  0.967  C03  A1IAO 8  
A1IAO C04  C9  C 0 1 N N N N N N 7.717  3.463  65.386 3.006  1.615  0.519  C04  A1IAO 9  
A1IAO C05  C10 C 0 1 N N N N N N 8.507  2.667  66.260 2.185  1.019  -0.588 C05  A1IAO 10 
A1IAO C06  C11 C 0 1 N N N N N N 9.246  1.467  65.744 0.921  0.394  0.006  C06  A1IAO 11 
A1IAO C07  C12 C 0 1 N N N N N N 8.858  1.025  64.286 0.020  -0.106 -1.125 C07  A1IAO 12 
A1IAO C08  C13 C 0 1 Y N N N N N 9.551  1.724  63.238 -1.225 -0.722 -0.541 C08  A1IAO 13 
A1IAO C09  C14 C 0 1 Y N N N N N 9.398  1.484  61.802 -2.324 0.089  -0.207 C09  A1IAO 14 
A1IAO C13  C15 C 0 1 Y N N N N N 10.009 2.029  59.454 -4.589 0.300  0.665  C13  A1IAO 15 
A1IAO C15  C16 C 0 1 Y N N N N N 10.997 3.095  61.300 -3.518 -1.899 0.540  C15  A1IAO 16 
A1IAO C18  C17 C 0 1 N N N N N N 8.574  3.040  67.630 2.957  -0.038 -1.324 C18  A1IAO 17 
A1IAO C19  C18 C 0 1 N N N N N N 7.867  4.172  68.121 4.047  -0.576 -0.821 C19  A1IAO 18 
A1IAO N02  N1  N 0 1 N N N N N N 7.087  4.903  67.220 4.527  -0.172 0.418  N02  A1IAO 19 
A1IAO H101 H1  H 0 0 N N N N N N 7.886  -0.008 62.074 -1.413 1.948  -0.824 H101 A1IAO 20 
A1IAO H111 H2  H 0 0 N N N N N N 7.638  -0.394 59.633 -3.351 3.300  -0.231 H111 A1IAO 21 
A1IAO H121 H3  H 0 0 N N N N N N 8.921  0.887  57.971 -5.370 2.264  0.711  H121 A1IAO 22 
A1IAO H161 H4  H 0 0 N N N N N N 11.926 4.098  62.999 -2.458 -3.720 0.369  H161 A1IAO 23 
A1IAO H171 H5  H 0 0 N N N N N N 10.636 2.885  64.677 -0.443 -2.684 -0.583 H171 A1IAO 24 
A1IAO H011 H6  H 0 0 N N N N N N 6.459  6.226  68.810 4.955  -1.704 1.786  H011 A1IAO 25 
A1IAO H012 H7  H 0 0 N N N N N N 6.630  7.015  67.206 6.096  -1.563 0.427  H012 A1IAO 26 
A1IAO H013 H8  H 0 0 N N N N N N 5.223  5.950  67.536 6.135  -0.372 1.749  H013 A1IAO 27 
A1IAO H031 H9  H 0 0 N N N N N N 6.411  5.209  65.231 4.661  1.487  1.765  H031 A1IAO 28 
A1IAO H041 H10 H 0 0 N N N N N N 7.653  3.211  64.338 2.694  2.551  0.959  H041 A1IAO 29 
A1IAO H061 H11 H 0 0 N N N N N N 9.044  0.624  66.421 1.196  -0.443 0.648  H061 A1IAO 30 
A1IAO H062 H12 H 0 0 N N N N N N 10.322 1.697  65.756 0.387  1.141  0.592  H062 A1IAO 31 
A1IAO H071 H13 H 0 0 N N N N N N 9.077  -0.048 64.184 -0.255 0.731  -1.767 H071 A1IAO 32 
A1IAO H072 H14 H 0 0 N N N N N N 7.779  1.193  64.154 0.554  -0.854 -1.712 H072 A1IAO 33 
A1IAO H131 H15 H 0 0 N N N N N N 10.612 2.606  58.769 -5.482 -0.141 1.084  H131 A1IAO 34 
A1IAO H151 H16 H 0 0 N N N N N N 11.575 3.640  60.568 -4.394 -2.367 0.964  H151 A1IAO 35 
A1IAO H181 H17 H 0 0 N N N N N N 9.173  2.453  68.311 2.608  -0.366 -2.292 H181 A1IAO 36 
A1IAO H191 H18 H 0 0 N N N N N N 7.931  4.459  69.160 4.574  -1.338 -1.376 H191 A1IAO 37 
A1IAO H1   H19 H 0 1 N N N N N N 9.382  3.298  66.045 1.901  1.806  -1.286 H1   A1IAO 38 
# 
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 
A1IAO N02 C01  SING N N 1  
A1IAO C03 N02  SING N N 2  
A1IAO C04 C03  DOUB N N 3  
A1IAO C05 C04  SING N N 4  
A1IAO C07 C06  SING N N 5  
A1IAO C08 C07  SING N N 6  
A1IAO C09 C08  SING Y N 7  
A1IAO C10 C09  SING Y N 8  
A1IAO C11 C10  DOUB Y N 9  
A1IAO C12 C11  SING Y N 10 
A1IAO C13 C12  DOUB Y N 11 
A1IAO C14 C13  SING Y N 12 
A1IAO C15 C14  SING Y N 13 
A1IAO C16 C15  DOUB Y N 14 
A1IAO C17 C16  SING Y N 15 
A1IAO C06 C05  SING N N 16 
A1IAO C18 C05  SING N N 17 
A1IAO C19 C18  DOUB N N 18 
A1IAO N02 C19  SING N N 19 
A1IAO C08 C17  DOUB Y N 20 
A1IAO C09 C14  DOUB Y N 21 
A1IAO C10 H101 SING N N 22 
A1IAO C11 H111 SING N N 23 
A1IAO C12 H121 SING N N 24 
A1IAO C16 H161 SING N N 25 
A1IAO C17 H171 SING N N 26 
A1IAO C01 H011 SING N N 27 
A1IAO C01 H012 SING N N 28 
A1IAO C01 H013 SING N N 29 
A1IAO C03 H031 SING N N 30 
A1IAO C04 H041 SING N N 31 
A1IAO C06 H061 SING N N 32 
A1IAO C06 H062 SING N N 33 
A1IAO C07 H071 SING N N 34 
A1IAO C07 H072 SING N N 35 
A1IAO C13 H131 SING N N 36 
A1IAO C15 H151 SING N N 37 
A1IAO C18 H181 SING N N 38 
A1IAO C19 H191 SING N N 39 
A1IAO C05 H1   SING N N 40 
# 
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 
A1IAO InChI            InChI                1.06  "InChI=1S/C18H19N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,11-15H,9-10H2,1H3" 
A1IAO InChIKey         InChI                1.06  JDWXMCVXFNBDPZ-UHFFFAOYSA-N                                                                         
A1IAO SMILES_CANONICAL CACTVS               3.385 "CN1C=CC(CCc2cccc3ccccc23)C=C1"                                                                     
A1IAO SMILES           CACTVS               3.385 "CN1C=CC(CCc2cccc3ccccc23)C=C1"                                                                     
A1IAO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=CC(C=C1)CCc2cccc3c2cccc3"                                                                     
A1IAO SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=CC(C=C1)CCc2cccc3c2cccc3"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IAO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-methyl-4-(2-naphthalen-1-ylethyl)-4~{H}-pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAO "Create component" 2024-05-08 PDBE 
A1IAO "Initial release"  2025-05-21 RCSB 
# 
