data_A1LYL
# 
_chem_comp.id                                    A1LYL 
_chem_comp.name                                  "~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-21 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        269.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYL 
_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        8YAN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LYL C10  C1  C 0 1 N N N N N N 55.053 -17.378 -2.505  3.596  0.824  0.585  C10  A1LYL 1  
A1LYL N12  N1  N 0 1 N N N N N N 56.157 -19.178 -1.247  5.378  -0.519 -0.423 N12  A1LYL 2  
A1LYL C13  C2  C 0 1 N N N N N N 55.167 -19.425 -0.213  6.628  -1.258 -0.196 C13  A1LYL 3  
A1LYL C15  C3  C 0 1 Y N N N N N 53.477 -16.127 -4.300  0.400  -0.941 0.360  C15  A1LYL 4  
A1LYL C01  C4  C 0 1 N N N N N N 52.882 -13.362 -9.139  -5.036 -2.306 -0.114 C01  A1LYL 5  
A1LYL C02  C5  C 0 1 Y N N N N N 51.679 -13.661 -8.244  -4.558 -0.877 -0.144 C02  A1LYL 6  
A1LYL C03  C6  C 0 1 Y N N N N N 51.887 -14.366 -7.028  -3.202 -0.602 -0.023 C03  A1LYL 7  
A1LYL C04  C7  C 0 1 Y N N N N N 50.797 -14.632 -6.229  -2.784 0.740  -0.055 C04  A1LYL 8  
A1LYL C05  C8  C 0 1 Y N N N N N 51.315 -15.353 -5.072  -1.321 0.729  0.093  C05  A1LYL 9  
A1LYL C06  C9  C 0 1 Y N N N N N 50.718 -15.895 -3.909  -0.352 1.731  0.135  C06  A1LYL 10 
A1LYL C07  C10 C 0 1 Y N N N N N 51.511 -16.548 -2.960  0.974  1.396  0.288  C07  A1LYL 11 
A1LYL C08  C11 C 0 1 Y N N N N N 52.892 -16.664 -3.157  1.352  0.062  0.400  C08  A1LYL 12 
A1LYL C11  C12 C 0 1 N N N N N N 55.489 -18.847 -2.496  5.012  0.272  0.760  C11  A1LYL 13 
A1LYL C14  C13 C 0 1 N N N N N N 56.977 -20.363 -1.436  5.480  0.333  -1.615 C14  A1LYL 14 
A1LYL C16  C14 C 0 1 Y N N N N N 52.673 -15.465 -5.266  -0.944 -0.619 0.206  C16  A1LYL 15 
A1LYL C18  C15 C 0 1 Y N N N N N 49.524 -14.187 -6.662  -3.746 1.739  -0.208 C18  A1LYL 16 
A1LYL C19  C16 C 0 1 Y N N N N N 49.405 -13.501 -7.871  -5.070 1.371  -0.321 C19  A1LYL 17 
A1LYL N17  N2  N 0 1 Y N N N N N 53.004 -14.869 -6.442  -2.084 -1.400 0.134  N17  A1LYL 18 
A1LYL N20  N3  N 0 1 Y N N N N N 50.478 -13.258 -8.622  -5.430 0.100  -0.287 N20  A1LYL 19 
A1LYL O09  O1  O 0 1 N N N N N N 53.684 -17.319 -2.196  2.664  -0.259 0.551  O09  A1LYL 20 
A1LYL H102 H1  H 0 0 N N N N N N 55.228 -16.945 -3.501  3.357  1.483  1.420  H102 A1LYL 21 
A1LYL H101 H2  H 0 0 N N N N N N 55.628 -16.815 -1.754  3.537  1.384  -0.348 H101 A1LYL 22 
A1LYL H132 H4  H 0 0 N N N N N N 55.675 -19.675 0.730   6.502  -1.932 0.651  H132 A1LYL 23 
A1LYL H131 H5  H 0 0 N N N N N N 54.553 -18.523 -0.071  6.876  -1.835 -1.086 H131 A1LYL 24 
A1LYL H133 H6  H 0 0 N N N N N N 54.523 -20.264 -0.515  7.432  -0.554 0.017  H133 A1LYL 25 
A1LYL H151 H7  H 0 0 N N N N N N 54.543 -16.214 -4.453  0.701  -1.975 0.443  H151 A1LYL 26 
A1LYL H013 H8  H 0 0 N N N N N N 52.548 -12.815 -10.033 -5.047 -2.707 -1.127 H013 A1LYL 27 
A1LYL H011 H9  H 0 0 N N N N N N 53.608 -12.749 -8.584  -4.364 -2.901 0.505  H011 A1LYL 28 
A1LYL H012 H10 H 0 0 N N N N N N 53.356 -14.307 -9.444  -6.042 -2.344 0.303  H012 A1LYL 29 
A1LYL H061 H11 H 0 0 N N N N N N 49.653 -15.805 -3.755  -0.642 2.767  0.049  H061 A1LYL 30 
A1LYL H071 H12 H 0 0 N N N N N N 51.057 -16.964 -2.073  1.725  2.173  0.320  H071 A1LYL 31 
A1LYL H112 H13 H 0 0 N N N N N N 54.602 -19.487 -2.612  5.713  1.099  0.875  H112 A1LYL 32 
A1LYL H111 H14 H 0 0 N N N N N N 56.181 -19.023 -3.333  5.049  -0.361 1.646  H111 A1LYL 33 
A1LYL H141 H15 H 0 0 N N N N N N 57.483 -20.614 -0.492  6.243  1.094  -1.454 H141 A1LYL 34 
A1LYL H142 H16 H 0 0 N N N N N N 56.340 -21.204 -1.745  5.752  -0.278 -2.476 H142 A1LYL 35 
A1LYL H143 H17 H 0 0 N N N N N N 57.730 -20.168 -2.214  4.519  0.814  -1.801 H143 A1LYL 36 
A1LYL H181 H18 H 0 0 N N N N N N 48.649 -14.378 -6.059  -3.459 2.779  -0.236 H181 A1LYL 37 
A1LYL H191 H19 H 0 0 N N N N N N 48.434 -13.164 -8.201  -5.825 2.134  -0.440 H191 A1LYL 38 
A1LYL H171 H20 H 0 0 N N N N N N 53.929 -14.810 -6.818  -2.097 -2.368 0.187  H171 A1LYL 39 
# 
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 
A1LYL C02 C01  SING N N 1  
A1LYL C03 C02  DOUB Y N 2  
A1LYL C04 C03  SING Y N 3  
A1LYL C07 C06  DOUB Y N 4  
A1LYL C08 C07  SING Y N 5  
A1LYL C10 O09  SING N N 6  
A1LYL C11 C10  SING N N 7  
A1LYL N12 C11  SING N N 8  
A1LYL C13 N12  SING N N 9  
A1LYL C14 N12  SING N N 10 
A1LYL O09 C08  SING N N 11 
A1LYL C15 C08  DOUB Y N 12 
A1LYL C06 C05  SING Y N 13 
A1LYL C16 C05  DOUB Y N 14 
A1LYL N17 C16  SING Y N 15 
A1LYL C05 C04  SING Y N 16 
A1LYL C18 C04  DOUB Y N 17 
A1LYL C19 C18  SING Y N 18 
A1LYL N20 C19  DOUB Y N 19 
A1LYL C02 N20  SING Y N 20 
A1LYL C03 N17  SING Y N 21 
A1LYL C15 C16  SING Y N 22 
A1LYL C10 H102 SING N N 23 
A1LYL C10 H101 SING N N 24 
A1LYL C13 H132 SING N N 25 
A1LYL C13 H131 SING N N 26 
A1LYL C13 H133 SING N N 27 
A1LYL C15 H151 SING N N 28 
A1LYL C01 H013 SING N N 29 
A1LYL C01 H011 SING N N 30 
A1LYL C01 H012 SING N N 31 
A1LYL C06 H061 SING N N 32 
A1LYL C07 H071 SING N N 33 
A1LYL C11 H112 SING N N 34 
A1LYL C11 H111 SING N N 35 
A1LYL C14 H141 SING N N 36 
A1LYL C14 H142 SING N N 37 
A1LYL C14 H143 SING N N 38 
A1LYL C18 H181 SING N N 39 
A1LYL C19 H191 SING N N 40 
A1LYL N17 H171 SING N N 41 
# 
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 
A1LYL InChI            InChI                1.06  "InChI=1S/C16H19N3O/c1-11-16-14(6-7-17-11)13-5-4-12(10-15(13)18-16)20-9-8-19(2)3/h4-7,10,18H,8-9H2,1-3H3" 
A1LYL InChIKey         InChI                1.06  RMAYMVOWWDYRGB-UHFFFAOYSA-N                                                                               
A1LYL SMILES_CANONICAL CACTVS               3.385 "CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1"                                                                     
A1LYL SMILES           CACTVS               3.385 "CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1"                                                                     
A1LYL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C"                                                                     
A1LYL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1LYL 
_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        "~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYL "Create component" 2024-02-21 PDBJ 
A1LYL "Initial release"  2024-09-11 RCSB 
# 
