data_A1IDI
# 
_chem_comp.id                                    A1IDI 
_chem_comp.name                                  "~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 N7 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        441.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9FJT 
_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 
A1IDI SAJ S1  S 0 1 N N N N N N 46.548 159.305 32.750 -3.679 1.544  -1.157 SAJ A1IDI 1  
A1IDI C6  C1  C 0 1 Y N N N N N 48.099 159.374 31.950 -2.410 1.083  -0.025 C6  A1IDI 2  
A1IDI N1  N1  N 0 1 Y N N N N N 48.830 160.409 32.335 -2.578 0.059  0.803  N1  A1IDI 3  
A1IDI C2  C2  C 0 1 Y N N N N N 50.112 160.565 31.800 -1.633 -0.296 1.655  C2  A1IDI 4  
A1IDI N3  N2  N 0 1 Y N N N N N 50.622 159.617 30.885 -0.481 0.335  1.735  N3  A1IDI 5  
A1IDI C4  C3  C 0 1 Y N N N N N 49.816 158.585 30.522 -0.220 1.373  0.946  C4  A1IDI 6  
A1IDI C5  C4  C 0 1 Y N N N N N 48.598 158.440 31.096 -1.190 1.789  0.017  C5  A1IDI 7  
A1IDI NAQ N3  N 0 1 Y N N N N N 48.076 157.311 30.582 -0.692 2.838  -0.658 NAQ A1IDI 8  
A1IDI NAR N4  N 0 1 Y N N N N N 49.056 156.728 29.753 0.495  3.110  -0.240 NAR A1IDI 9  
A1IDI NAS N5  N 0 1 Y N N N N N 50.106 157.543 29.726 0.844  2.216  0.784  NAS A1IDI 10 
A1IDI CAT C5  C 0 1 N N N N N N 51.379 157.275 28.991 2.107  2.183  1.525  CAT A1IDI 11 
A1IDI CAU C6  C 0 1 Y N N N N N 51.385 156.006 28.256 3.089  1.294  0.806  CAU A1IDI 12 
A1IDI CAZ C7  C 0 1 Y N N N N N 51.903 156.045 26.956 3.931  1.826  -0.152 CAZ A1IDI 13 
A1IDI CAY C8  C 0 1 Y N N N N N 51.987 154.938 26.118 4.831  1.010  -0.811 CAY A1IDI 14 
A1IDI CAV C9  C 0 1 Y N N N N N 50.931 154.740 28.715 3.150  -0.054 1.108  CAV A1IDI 15 
A1IDI CAW C10 C 0 1 Y N N N N N 51.020 153.601 27.892 4.050  -0.870 0.449  CAW A1IDI 16 
A1IDI CAX C11 C 0 1 Y N N N N N 51.551 153.686 26.606 4.888  -0.338 -0.513 CAX A1IDI 17 
A1IDI CBA C12 C 0 1 N N N N N N 51.570 152.587 25.678 5.869  -1.228 -1.233 CBA A1IDI 18 
A1IDI NBB N6  N 0 1 N N N N N N 52.827 152.255 25.197 7.136  -1.261 -0.490 NBB A1IDI 19 
A1IDI CBF C13 C 0 1 N N N N N N 53.509 151.427 26.136 6.965  -1.913 0.815  CBF A1IDI 20 
A1IDI CBC C14 C 0 1 N N N N N N 53.006 152.132 23.877 8.189  -1.921 -1.274 CBC A1IDI 21 
A1IDI CBD C15 C 0 1 N N N N N N 54.096 151.260 23.398 9.489  -1.726 -0.612 CBD A1IDI 22 
A1IDI CBE C16 C 0 1 N N N N N N 53.953 150.897 21.995 10.526 -1.571 -0.084 CBE A1IDI 23 
A1IDI H2  H2  H 0 1 N N N N N N 50.715 161.414 32.087 -1.813 -1.135 2.311  H2  A1IDI 24 
A1IDI HAT H3  H 0 1 N N N N N N 51.543 158.092 28.273 2.514  3.192  1.594  HAT A1IDI 25 
A1IDI H2L H4  H 0 1 N N N N N N 52.203 157.257 29.720 1.931  1.794  2.528  H2L A1IDI 26 
A1IDI HAZ H5  H 0 1 N N N N N N 52.259 156.993 26.581 3.886  2.880  -0.385 HAZ A1IDI 27 
A1IDI HAY H6  H 0 1 N N N N N N 52.377 155.034 25.116 5.489  1.426  -1.560 HAY A1IDI 28 
A1IDI HAV H7  H 0 1 N N N N N N 50.513 154.650 29.707 2.495  -0.469 1.860  HAV A1IDI 29 
A1IDI HAW H8  H 0 1 N N N N N N 50.672 152.648 28.262 4.098  -1.923 0.685  HAW A1IDI 30 
A1IDI H2M H9  H 0 1 N N N N N N 51.153 151.704 26.184 5.462  -2.237 -1.301 H2M A1IDI 31 
A1IDI HBA H10 H 0 1 N N N N N N 50.934 152.852 24.820 6.045  -0.838 -2.235 HBA A1IDI 32 
A1IDI H2O H12 H 0 1 N N N N N N 54.504 151.170 25.744 6.619  -2.937 0.667  H2O A1IDI 33 
A1IDI HBF H13 H 0 1 N N N N N N 53.618 151.966 27.089 7.918  -1.924 1.344  HBF A1IDI 34 
A1IDI H2P H14 H 0 1 N N N N N N 52.931 150.506 26.300 6.230  -1.363 1.402  H2P A1IDI 35 
A1IDI H2N H15 H 0 1 N N N N N N 52.068 151.742 23.456 7.974  -2.987 -1.347 H2N A1IDI 36 
A1IDI HBC H16 H 0 1 N N N N N N 53.196 153.140 23.479 8.222  -1.488 -2.274 HBC A1IDI 37 
A1IDI HBE H17 H 0 1 N N N N N N 53.849 150.633 20.974 11.453 -1.432 0.389  HBE A1IDI 38 
A1IDI C1  C17 C 0 1 Y N N N N N ?      ?       ?      -4.899 0.337  -0.757 C1  A1IDI 39 
A1IDI N2  N7  N 0 1 Y N N N N N ?      ?       ?      -6.072 0.238  -1.329 N2  A1IDI 40 
A1IDI C7  C18 C 0 1 Y N N N N N ?      ?       ?      -6.744 -0.804 -0.770 C7  A1IDI 41 
A1IDI C8  C19 C 0 1 Y N N N N N ?      ?       ?      -5.895 -1.353 0.204  C8  A1IDI 42 
A1IDI O1  O1  O 0 1 Y N N N N N ?      ?       ?      -4.759 -0.620 0.177  O1  A1IDI 43 
A1IDI C10 C20 C 0 1 Y N N N N N ?      ?       ?      -6.316 -2.443 0.948  C10 A1IDI 44 
A1IDI C11 C21 C 0 1 Y N N N N N ?      ?       ?      -7.567 -2.984 0.731  C11 A1IDI 45 
A1IDI C12 C22 C 0 1 Y N N N N N ?      ?       ?      -8.408 -2.444 -0.230 C12 A1IDI 46 
A1IDI C13 C23 C 0 1 Y N N N N N ?      ?       ?      -8.006 -1.361 -0.980 C13 A1IDI 47 
A1IDI H1  H1  H 0 1 N N N N N N ?      ?       ?      -5.665 -2.869 1.698  H1  A1IDI 48 
A1IDI H3  H37 H 0 1 N N N N N N ?      ?       ?      -7.893 -3.833 1.312  H3  A1IDI 49 
A1IDI H4  H18 H 0 1 N N N N N N ?      ?       ?      -9.385 -2.876 -0.391 H4  A1IDI 50 
A1IDI H5  H19 H 0 1 N N N N N N ?      ?       ?      -8.665 -0.943 -1.727 H5  A1IDI 51 
# 
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 
A1IDI C6  SAJ SING N N 1  
A1IDI C6  N1  DOUB Y N 2  
A1IDI C6  C5  SING Y N 3  
A1IDI C2  N1  SING Y N 4  
A1IDI C2  N3  DOUB Y N 5  
A1IDI C4  N3  SING Y N 6  
A1IDI C4  C5  DOUB Y N 7  
A1IDI C4  NAS SING Y N 8  
A1IDI C5  NAQ SING Y N 9  
A1IDI NAQ NAR DOUB Y N 10 
A1IDI NAS NAR SING Y N 11 
A1IDI NAS CAT SING N N 12 
A1IDI CAU CAT SING N N 13 
A1IDI CAU CAZ SING Y N 14 
A1IDI CAU CAV DOUB Y N 15 
A1IDI CAZ CAY DOUB Y N 16 
A1IDI CAX CAY SING Y N 17 
A1IDI CAV CAW SING Y N 18 
A1IDI CAX CAW DOUB Y N 19 
A1IDI CAX CBA SING N N 20 
A1IDI NBB CBA SING N N 21 
A1IDI NBB CBF SING N N 22 
A1IDI NBB CBC SING N N 23 
A1IDI CBC CBD SING N N 24 
A1IDI CBD CBE TRIP N N 25 
A1IDI C2  H2  SING N N 26 
A1IDI CAT HAT SING N N 27 
A1IDI CAT H2L SING N N 28 
A1IDI CAZ HAZ SING N N 29 
A1IDI CAY HAY SING N N 30 
A1IDI CAV HAV SING N N 31 
A1IDI CAW HAW SING N N 32 
A1IDI CBA H2M SING N N 33 
A1IDI CBA HBA SING N N 34 
A1IDI CBF H2O SING N N 35 
A1IDI CBF HBF SING N N 36 
A1IDI CBF H2P SING N N 37 
A1IDI CBC H2N SING N N 38 
A1IDI CBC HBC SING N N 39 
A1IDI CBE HBE SING N N 40 
A1IDI SAJ C1  SING N N 41 
A1IDI C1  N2  DOUB Y N 42 
A1IDI N2  C7  SING Y N 43 
A1IDI C7  C8  SING Y N 44 
A1IDI C8  O1  SING Y N 45 
A1IDI O1  C1  SING Y N 46 
A1IDI C8  C10 DOUB Y N 47 
A1IDI C10 C11 SING Y N 48 
A1IDI C11 C12 DOUB Y N 49 
A1IDI C12 C13 SING Y N 50 
A1IDI C13 C7  DOUB Y N 51 
A1IDI C10 H1  SING N N 52 
A1IDI C11 H3  SING N N 53 
A1IDI C12 H4  SING N N 54 
A1IDI C13 H5  SING N N 55 
# 
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 
A1IDI InChI            InChI                1.06  "InChI=1S/C23H19N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h1,4-11,15H,12-14H2,2H3" 
A1IDI InChIKey         InChI                1.06  BQRUEJOUZILBFB-UHFFFAOYSA-N                                                                                                                          
A1IDI SMILES_CANONICAL CACTVS               3.385 "CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1"                                                                                                  
A1IDI SMILES           CACTVS               3.385 "CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1"                                                                                                  
A1IDI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2"                                                                                                
A1IDI SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IDI 
_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-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IDI "Create component" 2024-06-06 PDBE 
A1IDI "Initial release"  2025-03-12 RCSB 
# 
