data_A1L2T
# 
_chem_comp.id                                    A1L2T 
_chem_comp.name                                  "~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-04 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        359.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2T 
_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        9IM5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L2T C10  C1  C 0 1 Y N N N N N 16.539 68.707 43.263 -6.079 0.448  0.533  C10  A1L2T 1  
A1L2T C17  C2  C 0 1 Y N N N N N 18.030 65.441 36.478 2.313  -0.385 0.026  C17  A1L2T 2  
A1L2T C20  C3  C 0 1 Y N N N N N 19.333 64.687 32.976 3.855  3.047  0.027  C20  A1L2T 3  
A1L2T C21  C4  C 0 1 Y N N N N N 19.269 65.878 32.299 5.201  2.762  -0.057 C21  A1L2T 4  
A1L2T C22  C5  C 0 1 Y N N N N N 18.780 66.980 33.013 5.634  1.441  -0.116 C22  A1L2T 5  
A1L2T C24  C6  C 0 1 Y N N N N N 18.089 69.031 33.657 6.752  -0.504 -0.229 C24  A1L2T 6  
A1L2T C26  C7  C 0 1 Y N N N N N 18.365 66.876 34.379 4.689  0.401  -0.088 C26  A1L2T 7  
A1L2T C02  C8  C 0 1 Y N N N N N 18.640 64.674 38.566 1.805  -2.639 0.008  C02  A1L2T 8  
A1L2T C04  C9  C 0 1 Y N N N N N 16.484 65.555 38.398 0.047  -1.148 0.140  C04  A1L2T 9  
A1L2T C06  C10 C 0 1 N N N N N N 14.786 67.213 39.558 -1.810 0.474  0.280  C06  A1L2T 10 
A1L2T C07  C11 C 0 1 Y N N N N N 15.427 67.723 40.873 -3.314 0.464  0.367  C07  A1L2T 11 
A1L2T C08  C12 C 0 1 Y N N N N N 15.071 68.959 41.423 -3.934 0.435  1.602  C08  A1L2T 12 
A1L2T C09  C13 C 0 1 Y N N N N N 15.611 69.480 42.617 -5.314 0.426  1.687  C09  A1L2T 13 
A1L2T C11  C14 C 0 1 Y N N N N N 16.921 67.455 42.740 -5.455 0.473  -0.712 C11  A1L2T 14 
A1L2T C12  C15 C 0 1 Y N N N N N 16.387 66.950 41.569 -4.072 0.481  -0.789 C12  A1L2T 15 
A1L2T C14  C16 C 0 1 N N N N N N 17.979 67.777 44.706 -7.626 0.057  -1.030 C14  A1L2T 16 
A1L2T C16  C17 C 0 1 Y N N N N N 16.769 65.792 37.002 0.953  -0.090 0.110  C16  A1L2T 17 
A1L2T C18  C18 C 0 1 Y N N N N N 18.434 65.646 35.045 3.317  0.702  -0.003 C18  A1L2T 18 
A1L2T C19  C19 C 0 1 Y N N N N N 18.925 64.567 34.326 2.914  2.031  0.054  C19  A1L2T 19 
A1L2T C25  C20 C 0 1 Y N N N N N 17.932 68.198 34.754 5.453  -0.844 -0.164 C25  A1L2T 20 
A1L2T N01  N1  N 0 1 N N N N N N 19.621 64.094 39.342 2.242  -3.951 -0.044 N01  A1L2T 21 
A1L2T N03  N2  N 0 1 Y N N N N N 17.440 64.976 39.203 0.505  -2.395 0.087  N03  A1L2T 22 
A1L2T N05  N3  N 0 1 N N N N N N 15.227 65.891 38.971 -1.315 -0.904 0.223  N05  A1L2T 23 
A1L2T N23  N4  N 0 1 Y N N N N N 18.605 68.287 32.597 6.879  0.857  -0.201 N23  A1L2T 24 
A1L2T N27  N5  N 0 1 Y N N N N N 18.995 64.871 37.241 2.697  -1.662 -0.023 N27  A1L2T 25 
A1L2T O13  O1  O 0 1 N N N N N N 17.856 66.903 43.583 -6.416 0.486  -1.682 O13  A1L2T 26 
A1L2T O15  O2  O 0 1 N N N N N N 17.220 68.956 44.426 -7.431 0.445  0.343  O15  A1L2T 27 
A1L2T H201 H1  H 0 0 N N N N N N 19.706 63.813 32.463 3.530  4.076  0.076  H201 A1L2T 28 
A1L2T H211 H2  H 0 0 N N N N N N 19.580 65.962 31.268 5.922  3.566  -0.077 H211 A1L2T 29 
A1L2T H241 H3  H 0 0 N N N N N N 17.851 70.084 33.628 7.573  -1.203 -0.294 H241 A1L2T 30 
A1L2T H062 H4  H 0 0 N N N N N N 14.975 67.980 38.793 -1.501 1.008  -0.618 H062 A1L2T 31 
A1L2T H061 H5  H 0 0 N N N N N N 13.704 67.136 39.740 -1.398 0.971  1.159  H061 A1L2T 32 
A1L2T H081 H6  H 0 0 N N N N N N 14.336 69.552 40.900 -3.338 0.419  2.503  H081 A1L2T 33 
A1L2T H091 H7  H 0 0 N N N N N N 15.308 70.442 43.003 -5.795 0.401  2.653  H091 A1L2T 34 
A1L2T H121 H8  H 0 0 N N N N N N 16.696 65.986 41.193 -3.585 0.504  -1.753 H121 A1L2T 35 
A1L2T H142 H9  H 0 0 N N N N N N 17.587 67.285 45.608 -8.491 0.567  -1.453 H142 A1L2T 36 
A1L2T H141 H10 H 0 0 N N N N N N 19.036 68.040 44.862 -7.742 -1.024 -1.111 H141 A1L2T 37 
A1L2T H161 H11 H 0 0 N N N N N N 16.020 66.236 36.363 0.611  0.933  0.151  H161 A1L2T 38 
A1L2T H191 H12 H 0 0 N N N N N N 18.998 63.605 34.811 1.863  2.272  0.124  H191 A1L2T 39 
A1L2T H251 H13 H 0 0 N N N N N N 17.551 68.489 35.722 5.049  -1.846 -0.166 H251 A1L2T 40 
A1L2T H011 H14 H 0 0 N N N N N N 20.431 63.920 38.781 1.600  -4.678 -0.022 H011 A1L2T 41 
A1L2T H012 H15 H 0 0 N N N N N N 19.861 64.711 40.091 3.191  -4.145 -0.103 H012 A1L2T 42 
A1L2T H051 H16 H 0 0 N N N N N N 14.563 65.703 38.248 -1.940 -1.645 0.244  H051 A1L2T 43 
A1L2T H231 H17 H 0 0 N N N N N N 18.814 68.641 31.685 7.720  1.339  -0.237 H231 A1L2T 44 
# 
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 
A1L2T C21 C20  DOUB Y N 1  
A1L2T C21 C22  SING Y N 2  
A1L2T N23 C22  SING Y N 3  
A1L2T N23 C24  SING Y N 4  
A1L2T C20 C19  SING Y N 5  
A1L2T C22 C26  DOUB Y N 6  
A1L2T C24 C25  DOUB Y N 7  
A1L2T C19 C18  DOUB Y N 8  
A1L2T C26 C25  SING Y N 9  
A1L2T C26 C18  SING Y N 10 
A1L2T C18 C17  SING N N 11 
A1L2T C17 C16  DOUB Y N 12 
A1L2T C17 N27  SING Y N 13 
A1L2T C16 C04  SING Y N 14 
A1L2T N27 C02  DOUB Y N 15 
A1L2T C04 N05  SING N N 16 
A1L2T C04 N03  DOUB Y N 17 
A1L2T C02 N03  SING Y N 18 
A1L2T C02 N01  SING N N 19 
A1L2T N05 C06  SING N N 20 
A1L2T C06 C07  SING N N 21 
A1L2T C07 C08  DOUB Y N 22 
A1L2T C07 C12  SING Y N 23 
A1L2T C08 C09  SING Y N 24 
A1L2T C12 C11  DOUB Y N 25 
A1L2T C09 C10  DOUB Y N 26 
A1L2T C11 C10  SING Y N 27 
A1L2T C11 O13  SING N N 28 
A1L2T C10 O15  SING N N 29 
A1L2T O13 C14  SING N N 30 
A1L2T O15 C14  SING N N 31 
A1L2T C20 H201 SING N N 32 
A1L2T C21 H211 SING N N 33 
A1L2T C24 H241 SING N N 34 
A1L2T C06 H062 SING N N 35 
A1L2T C06 H061 SING N N 36 
A1L2T C08 H081 SING N N 37 
A1L2T C09 H091 SING N N 38 
A1L2T C12 H121 SING N N 39 
A1L2T C14 H142 SING N N 40 
A1L2T C14 H141 SING N N 41 
A1L2T C16 H161 SING N N 42 
A1L2T C19 H191 SING N N 43 
A1L2T C25 H251 SING N N 44 
A1L2T N01 H011 SING N N 45 
A1L2T N01 H012 SING N N 46 
A1L2T N05 H051 SING N N 47 
A1L2T N23 H231 SING N N 48 
# 
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 
A1L2T InChI            InChI                1.06  "InChI=1S/C20H17N5O2/c21-20-24-16(13-2-1-3-15-14(13)6-7-22-15)9-19(25-20)23-10-12-4-5-17-18(8-12)27-11-26-17/h1-9,22H,10-11H2,(H3,21,23,24,25)" 
A1L2T InChIKey         InChI                1.06  SPALQHNRNFKUDI-UHFFFAOYSA-N                                                                                                                     
A1L2T SMILES_CANONICAL CACTVS               3.385 "Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45"                                                                                                  
A1L2T SMILES           CACTVS               3.385 "Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45"                                                                                                  
A1L2T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5"                                                                                              
A1L2T SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1L2T 
_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}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L2T "Create component" 2024-07-04 PDBJ 
A1L2T "Initial release"  2025-02-26 RCSB 
# 
