data_A1AQ1
# 
_chem_comp.id                                    A1AQ1 
_chem_comp.name                                  "(1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 Cl N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PF-07284892 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-10 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        439.964 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ1 
_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        9BLG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQ1 N6  N1  N  0 1 Y N N N N N 19.492 -22.625 26.965 -0.579 2.522  -0.905 N6  A1AQ1 1  
A1AQ1 N4  N2  N  0 1 Y N N N N N 20.601 -24.739 26.794 -0.952 0.891  0.685  N4  A1AQ1 2  
A1AQ1 C14 C1  C  0 1 N N N N N N 16.081 -25.054 23.259 5.355  0.883  1.107  C14 A1AQ1 3  
A1AQ1 C13 C2  C  0 1 N N N N N N 18.900 -25.368 24.611 1.507  0.759  1.444  C13 A1AQ1 4  
A1AQ1 C12 C3  C  0 1 N N N N N N 17.547 -25.891 25.179 2.964  0.915  1.891  C12 A1AQ1 5  
A1AQ1 C17 C4  C  0 1 N N S N N N 15.095 -25.315 25.623 3.830  -0.755 0.219  C17 A1AQ1 6  
A1AQ1 C16 C5  C  0 1 Y N N N N N 14.068 -25.435 24.541 5.243  -1.078 -0.222 C16 A1AQ1 7  
A1AQ1 C15 C6  C  0 1 Y N N N N N 14.603 -25.294 23.260 6.119  -0.138 0.289  C15 A1AQ1 8  
A1AQ1 C11 C7  C  0 1 N N N N N N 16.372 -24.938 24.796 3.884  0.705  0.696  C11 A1AQ1 9  
A1AQ1 N3  N3  N  0 1 Y N N N N N 21.223 -24.552 27.970 -2.208 0.851  0.408  N3  A1AQ1 10 
A1AQ1 C10 C8  C  0 1 N N N N N N 16.739 -23.465 25.141 3.526  1.655  -0.440 C10 A1AQ1 11 
A1AQ1 C22 C9  C  0 1 Y N N N N N 12.695 -25.665 24.740 5.723  -2.112 -1.007 C22 A1AQ1 12 
A1AQ1 C5  C10 C  0 1 Y N N N N N 19.770 -23.783 26.333 -0.130 1.711  0.046  C5  A1AQ1 13 
A1AQ1 C1  C11 C  0 1 Y N N N N N 20.111 -22.434 28.146 -1.864 2.509  -1.218 C1  A1AQ1 14 
A1AQ1 C19 C12 C  0 1 Y N N N N N 13.786 -25.376 22.118 7.472  -0.236 0.014  C19 A1AQ1 15 
A1AQ1 C20 C13 C  0 1 Y N N N N N 12.408 -25.606 22.305 7.949  -1.268 -0.770 C20 A1AQ1 16 
A1AQ1 C21 C14 C  0 1 Y N N N N N 11.868 -25.749 23.601 7.074  -2.208 -1.281 C21 A1AQ1 17 
A1AQ1 C2  C15 C  0 1 Y N N N N N 20.990 -23.410 28.649 -2.713 1.638  -0.534 C2  A1AQ1 18 
A1AQ1 C23 C16 C  0 1 Y N N N N N 23.524 -23.223 29.794 -5.012 0.235  0.060  C23 A1AQ1 19 
A1AQ1 C24 C17 C  0 1 Y N N N N N 23.989 -22.935 28.497 -5.735 0.459  1.234  C24 A1AQ1 20 
A1AQ1 C25 C18 C  0 1 Y N N N N N 25.374 -22.989 28.247 -6.172 -0.620 1.971  C25 A1AQ1 21 
A1AQ1 C27 C19 C  0 1 Y N N N N N 25.832 -23.580 30.446 -5.241 -2.114 0.472  C27 A1AQ1 22 
A1AQ1 C28 C20 C  0 1 Y N N N N N 24.466 -23.550 30.786 -4.766 -1.080 -0.325 C28 A1AQ1 23 
A1AQ1 C9  C21 C  0 1 N N N N N N 18.137 -23.090 24.576 2.050  1.472  -0.808 C9  A1AQ1 24 
A1AQ1 N18 N4  N  0 1 N N N N N N 15.201 -26.601 26.333 3.425  -1.637 1.322  N18 A1AQ1 25 
A1AQ1 N26 N5  N  0 1 Y N N N N N 26.273 -23.306 29.202 -5.918 -1.856 1.582  N26 A1AQ1 26 
A1AQ1 N29 N6  N  0 1 N N N N N N 26.798 -23.902 31.404 -5.004 -3.434 0.101  N29 A1AQ1 27 
A1AQ1 N8  N7  N  0 1 N N N N N N 19.137 -24.013 25.108 1.218  1.723  0.375  N8  A1AQ1 28 
A1AQ1 S7  S1  S  0 1 N N N N N N 21.806 -23.179 30.197 -4.433 1.584  -0.914 S7  A1AQ1 29 
A1AQ1 CL1 CL1 CL 0 0 N N N N N N 23.948 -23.910 32.399 -3.881 -1.423 -1.778 CL1 A1AQ1 30 
A1AQ1 H1  H1  H  0 1 N N N N N N 16.626 -25.896 22.808 5.477  0.682  2.172  H1  A1AQ1 31 
A1AQ1 H2  H2  H  0 1 N N N N N N 16.338 -24.125 22.729 5.695  1.890  0.870  H2  A1AQ1 32 
A1AQ1 H3  H3  H  0 1 N N N N N N 18.857 -25.355 23.512 1.347  -0.254 1.074  H3  A1AQ1 33 
A1AQ1 H4  H4  H  0 1 N N N N N N 19.717 -26.028 24.938 0.845  0.945  2.290  H4  A1AQ1 34 
A1AQ1 H5  H5  H  0 1 N N N N N N 17.347 -26.891 24.768 3.115  1.916  2.295  H5  A1AQ1 35 
A1AQ1 H6  H6  H  0 1 N N N N N N 17.617 -25.953 26.275 3.190  0.175  2.659  H6  A1AQ1 36 
A1AQ1 H7  H7  H  0 1 N N N N N N 14.842 -24.498 26.315 3.139  -0.856 -0.619 H7  A1AQ1 37 
A1AQ1 H8  H8  H  0 1 N N N N N N 16.749 -23.344 26.234 3.697  2.683  -0.122 H8  A1AQ1 38 
A1AQ1 H9  H9  H  0 1 N N N N N N 15.984 -22.795 24.705 4.148  1.434  -1.308 H9  A1AQ1 39 
A1AQ1 H10 H10 H  0 1 N N N N N N 12.287 -25.774 25.734 5.040  -2.847 -1.407 H10 A1AQ1 40 
A1AQ1 H11 H11 H  0 1 N N N N N N 19.932 -21.529 28.708 -2.249 3.161  -1.989 H11 A1AQ1 41 
A1AQ1 H12 H12 H  0 1 N N N N N N 14.202 -25.266 21.127 8.157  0.497  0.414  H12 A1AQ1 42 
A1AQ1 H13 H13 H  0 1 N N N N N N 11.757 -25.674 21.446 9.005  -1.341 -0.983 H13 A1AQ1 43 
A1AQ1 H14 H14 H  0 1 N N N N N N 10.809 -25.925 23.722 7.445  -3.015 -1.894 H14 A1AQ1 44 
A1AQ1 H15 H15 H  0 1 N N N N N N 23.297 -22.678 27.709 -5.948 1.466  1.561  H15 A1AQ1 45 
A1AQ1 H16 H16 H  0 1 N N N N N N 25.731 -22.768 27.252 -6.732 -0.452 2.879  H16 A1AQ1 46 
A1AQ1 H17 H17 H  0 1 N N N N N N 18.390 -22.062 24.875 1.783  2.176  -1.597 H17 A1AQ1 47 
A1AQ1 H18 H18 H  0 1 N N N N N N 18.120 -23.159 23.478 1.886  0.454  -1.159 H18 A1AQ1 48 
A1AQ1 H19 H19 H  0 1 N N N N N N 15.886 -26.527 27.058 3.411  -2.602 1.026  H19 A1AQ1 49 
A1AQ1 H20 H20 H  0 1 N N N N N N 14.315 -26.834 26.735 4.026  -1.513 2.123  H20 A1AQ1 50 
A1AQ1 H22 H22 H  0 1 N N N N N N 27.706 -23.874 30.985 -4.509 -3.628 -0.711 H22 A1AQ1 51 
A1AQ1 H23 H23 H  0 1 N N N N N N 26.757 -23.242 32.154 -5.333 -4.160 0.654  H23 A1AQ1 52 
# 
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 
A1AQ1 C19 C20 DOUB Y N 1  
A1AQ1 C19 C15 SING Y N 2  
A1AQ1 C20 C21 SING Y N 3  
A1AQ1 C14 C15 SING N N 4  
A1AQ1 C14 C11 SING N N 5  
A1AQ1 C15 C16 DOUB Y N 6  
A1AQ1 C21 C22 DOUB Y N 7  
A1AQ1 C16 C22 SING Y N 8  
A1AQ1 C16 C17 SING N N 9  
A1AQ1 C9  N8  SING N N 10 
A1AQ1 C9  C10 SING N N 11 
A1AQ1 C13 N8  SING N N 12 
A1AQ1 C13 C12 SING N N 13 
A1AQ1 C11 C10 SING N N 14 
A1AQ1 C11 C12 SING N N 15 
A1AQ1 C11 C17 SING N N 16 
A1AQ1 N8  C5  SING N N 17 
A1AQ1 C17 N18 SING N N 18 
A1AQ1 C5  N4  DOUB Y N 19 
A1AQ1 C5  N6  SING Y N 20 
A1AQ1 N4  N3  SING Y N 21 
A1AQ1 N6  C1  DOUB Y N 22 
A1AQ1 N3  C2  DOUB Y N 23 
A1AQ1 C1  C2  SING Y N 24 
A1AQ1 C25 C24 DOUB Y N 25 
A1AQ1 C25 N26 SING Y N 26 
A1AQ1 C24 C23 SING Y N 27 
A1AQ1 C2  S7  SING N N 28 
A1AQ1 N26 C27 DOUB Y N 29 
A1AQ1 C23 S7  SING N N 30 
A1AQ1 C23 C28 DOUB Y N 31 
A1AQ1 C27 C28 SING Y N 32 
A1AQ1 C27 N29 SING N N 33 
A1AQ1 C28 CL1 SING N N 34 
A1AQ1 C14 H1  SING N N 35 
A1AQ1 C14 H2  SING N N 36 
A1AQ1 C13 H3  SING N N 37 
A1AQ1 C13 H4  SING N N 38 
A1AQ1 C12 H5  SING N N 39 
A1AQ1 C12 H6  SING N N 40 
A1AQ1 C17 H7  SING N N 41 
A1AQ1 C10 H8  SING N N 42 
A1AQ1 C10 H9  SING N N 43 
A1AQ1 C22 H10 SING N N 44 
A1AQ1 C1  H11 SING N N 45 
A1AQ1 C19 H12 SING N N 46 
A1AQ1 C20 H13 SING N N 47 
A1AQ1 C21 H14 SING N N 48 
A1AQ1 C24 H15 SING N N 49 
A1AQ1 C25 H16 SING N N 50 
A1AQ1 C9  H17 SING N N 51 
A1AQ1 C9  H18 SING N N 52 
A1AQ1 N18 H19 SING N N 53 
A1AQ1 N18 H20 SING N N 54 
A1AQ1 N29 H22 SING N N 55 
A1AQ1 N29 H23 SING N N 56 
# 
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 
A1AQ1 SMILES           ACDLabs              12.01 "Nc1nccc(Sc2cnc(nn2)N2CCC3(Cc4ccccc4C3N)CC2)c1Cl"                                                                                                                         
A1AQ1 InChI            InChI                1.06  "InChI=1S/C21H22ClN7S/c22-17-15(5-8-25-19(17)24)30-16-12-26-20(28-27-16)29-9-6-21(7-10-29)11-13-3-1-2-4-14(13)18(21)23/h1-5,8,12,18H,6-7,9-11,23H2,(H2,24,25)/t18-/m1/s1" 
A1AQ1 InChIKey         InChI                1.06  HZCJDRDHKWNUGN-GOSISDBHSA-N                                                                                                                                               
A1AQ1 SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5ccnc(N)c5Cl)nn4"                                                                                                                    
A1AQ1 SMILES           CACTVS               3.385 "N[CH]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5ccnc(N)c5Cl)nn4"                                                                                                                      
A1AQ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)N"                                                                                                                
A1AQ1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC3(C2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)N"                                                                                                                     
# 
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 
A1AQ1 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine"       
A1AQ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-1'-[6-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-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 
A1AQ1 "Create component" 2024-05-10 RCSB 
A1AQ1 "Initial release"  2024-05-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AQ1 
_pdbx_chem_comp_synonyms.name         PF-07284892 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "company compound code name" 
# 
