data_WR8
# 
_chem_comp.id                                    WR8 
_chem_comp.name                                  "N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-10 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        355.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WR8 
_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        8UGT 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WR8 C10  C1  C 0 1 Y N N N N N 16.470 -86.391 -14.773 -1.214 0.282  0.053  C10  WR8 1  
WR8 C11  C2  C 0 1 Y N N N N N 15.961 -86.433 -16.155 0.057  1.017  0.083  C11  WR8 2  
WR8 C12  C3  C 0 1 Y N N N N N 14.861 -85.585 -16.371 1.159  0.180  0.184  C12  WR8 3  
WR8 C14  C4  C 0 1 Y N N N N N 14.306 -85.559 -17.682 2.437  0.773  0.220  C14  WR8 4  
WR8 C01  C5  C 0 1 N N N N N N 17.024 -86.867 -9.757  -4.171 -3.751 0.124  C01  WR8 5  
WR8 C03  C6  C 0 1 Y N N N N N 17.174 -86.086 -12.118 -3.337 -1.426 0.036  C03  WR8 6  
WR8 C04  C7  C 0 1 Y N N N N N 17.902 -86.983 -12.960 -3.579 -0.050 -0.058 C04  WR8 7  
WR8 C05  C8  C 0 1 N N N N N N 19.060 -87.745 -12.343 -5.006 0.416  -0.172 C05  WR8 8  
WR8 C06  C9  C 0 1 N N N N N N 19.296 -89.042 -13.068 -5.113 1.902  0.170  C06  WR8 9  
WR8 C07  C10 C 0 1 N N N N N N 19.551 -88.786 -14.544 -4.069 2.665  -0.655 C07  WR8 10 
WR8 C08  C11 C 0 1 N N N N N N 18.344 -88.108 -15.215 -2.681 2.301  -0.122 C08  WR8 11 
WR8 C09  C12 C 0 1 Y N N N N N 17.574 -87.147 -14.273 -2.526 0.807  -0.044 C09  WR8 12 
WR8 C16  C13 C 0 1 N N N N N N 12.785 -83.612 -17.059 4.788  0.830  0.339  C16  WR8 13 
WR8 C17  C14 C 0 1 N N N N N N 11.924 -82.651 -17.668 6.019  -0.060 0.528  C17  WR8 14 
WR8 C19  C15 C 0 1 N N N N N N 10.913 -84.251 -19.057 4.873  -1.880 -0.583 C19  WR8 15 
WR8 C20  C16 C 0 1 N N N N N N 11.919 -85.298 -18.640 3.642  -0.990 -0.772 C20  WR8 16 
WR8 C24  C17 C 0 1 Y N N N N N 15.802 -85.539 -13.907 -1.043 -1.094 0.138  C24  WR8 17 
WR8 N02  N1  N 0 1 N N N N N N 17.518 -85.913 -10.726 -4.409 -2.308 0.029  N02  WR8 18 
WR8 N15  N2  N 0 1 N N N N N N 13.182 -84.709 -17.976 3.580  -0.007 0.318  N15  WR8 19 
WR8 N18  N3  N 0 1 N N N N N N 10.696 -83.321 -18.037 6.081  -1.043 -0.563 N18  WR8 20 
WR8 N21  N4  N 0 1 Y N N N N N 14.838 -86.322 -18.623 2.519  2.096  0.157  N21  WR8 21 
WR8 N22  N5  N 0 1 Y N N N N N 15.874 -87.100 -18.359 1.466  2.824  0.066  N22  WR8 22 
WR8 N23  N6  N 0 1 Y N N N N N 16.429 -87.167 -17.175 0.278  2.345  0.028  N23  WR8 23 
WR8 N25  N7  N 0 1 Y N N N N N 16.160 -85.411 -12.633 -2.112 -1.898 0.128  N25  WR8 24 
WR8 S13  S1  S 0 1 Y N N N N N 14.566 -84.836 -14.877 0.664  -1.500 0.244  S13  WR8 25 
WR8 H011 H1  H 0 0 N N N N N N 17.378 -86.588 -8.754  -3.559 -4.074 -0.717 H011 WR8 26 
WR8 H012 H2  H 0 0 N N N N N N 15.924 -86.868 -9.771  -3.653 -3.973 1.057  H012 WR8 27 
WR8 H013 H3  H 0 0 N N N N N N 17.395 -87.871 -10.010 -5.125 -4.279 0.104  H013 WR8 28 
WR8 H052 H4  H 0 0 N N N N N N 18.830 -87.958 -11.289 -5.357 0.256  -1.192 H052 WR8 29 
WR8 H051 H5  H 0 0 N N N N N N 19.969 -87.129 -12.402 -5.628 -0.156 0.516  H051 WR8 30 
WR8 H062 H6  H 0 0 N N N N N N 20.170 -89.547 -12.632 -6.111 2.264  -0.077 H062 WR8 31 
WR8 H061 H7  H 0 0 N N N N N N 18.410 -89.684 -12.960 -4.922 2.047  1.233  H061 WR8 32 
WR8 H071 H8  H 0 0 N N N N N N 20.430 -88.133 -14.647 -4.152 2.382  -1.704 H071 WR8 33 
WR8 H072 H9  H 0 0 N N N N N N 19.746 -89.746 -15.045 -4.232 3.738  -0.550 H072 WR8 34 
WR8 H081 H10 H 0 0 N N N N N N 18.704 -87.533 -16.081 -1.921 2.702  -0.792 H081 WR8 35 
WR8 H082 H11 H 0 0 N N N N N N 17.651 -88.890 -15.557 -2.550 2.736  0.869  H082 WR8 36 
WR8 H161 H12 H 0 0 N N N N N N 12.263 -84.050 -16.195 4.723  1.541  1.162  H161 WR8 37 
WR8 H162 H13 H 0 0 N N N N N N 13.695 -83.098 -16.716 4.871  1.371  -0.604 H162 WR8 38 
WR8 H171 H14 H 0 0 N N N N N N 11.708 -81.840 -16.957 6.918  0.556  0.514  H171 WR8 39 
WR8 H172 H15 H 0 0 N N N N N N 12.405 -82.234 -18.565 5.948  -0.580 1.483  H172 WR8 40 
WR8 H191 H16 H 0 0 N N N N N N 9.961  -84.745 -19.300 4.790  -2.421 0.359  H191 WR8 41 
WR8 H192 H17 H 0 0 N N N N N N 11.290 -83.726 -19.947 4.938  -2.591 -1.406 H192 WR8 42 
WR8 H202 H18 H 0 0 N N N N N N 11.436 -85.980 -17.925 3.713  -0.470 -1.727 H202 WR8 43 
WR8 H201 H19 H 0 0 N N N N N N 12.226 -85.861 -19.534 2.743  -1.606 -0.759 H201 WR8 44 
WR8 H021 H20 H 0 0 N N N N N N 17.179 -85.013 -10.450 -5.316 -1.970 -0.038 H021 WR8 45 
WR8 H181 H21 H 0 0 N N N N N N 10.330 -83.795 -17.236 6.221  -0.588 -1.452 H181 WR8 46 
# 
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 
WR8 N02 C01  SING N N 1  
WR8 C03 N02  SING N N 2  
WR8 C04 C03  DOUB Y N 3  
WR8 C06 C05  SING N N 4  
WR8 C07 C06  SING N N 5  
WR8 C08 C07  SING N N 6  
WR8 C05 C04  SING N N 7  
WR8 C09 C04  SING Y N 8  
WR8 C10 C09  DOUB Y N 9  
WR8 C12 C11  DOUB Y N 10 
WR8 S13 C12  SING Y N 11 
WR8 C14 C12  SING Y N 12 
WR8 C16 N15  SING N N 13 
WR8 C17 C16  SING N N 14 
WR8 N18 C17  SING N N 15 
WR8 C19 N18  SING N N 16 
WR8 C20 C19  SING N N 17 
WR8 N15 C14  SING N N 18 
WR8 N21 C14  DOUB Y N 19 
WR8 N22 N21  SING Y N 20 
WR8 N23 N22  DOUB Y N 21 
WR8 C11 C10  SING Y N 22 
WR8 C24 C10  SING Y N 23 
WR8 N25 C24  DOUB Y N 24 
WR8 C03 N25  SING Y N 25 
WR8 C08 C09  SING N N 26 
WR8 C11 N23  SING Y N 27 
WR8 S13 C24  SING Y N 28 
WR8 N15 C20  SING N N 29 
WR8 C01 H011 SING N N 30 
WR8 C01 H012 SING N N 31 
WR8 C01 H013 SING N N 32 
WR8 C05 H052 SING N N 33 
WR8 C05 H051 SING N N 34 
WR8 C06 H062 SING N N 35 
WR8 C06 H061 SING N N 36 
WR8 C07 H071 SING N N 37 
WR8 C07 H072 SING N N 38 
WR8 C08 H081 SING N N 39 
WR8 C08 H082 SING N N 40 
WR8 C16 H161 SING N N 41 
WR8 C16 H162 SING N N 42 
WR8 C17 H171 SING N N 43 
WR8 C17 H172 SING N N 44 
WR8 C19 H191 SING N N 45 
WR8 C19 H192 SING N N 46 
WR8 C20 H202 SING N N 47 
WR8 C20 H201 SING N N 48 
WR8 N02 H021 SING N N 49 
WR8 N18 H181 SING N N 50 
# 
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 
WR8 SMILES           ACDLabs              12.01 "CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1"                                                                                         
WR8 InChI            InChI                1.06  "InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)" 
WR8 InChIKey         InChI                1.06  KOWHYIUBBFEWRP-UHFFFAOYSA-N                                                                                                     
WR8 SMILES_CANONICAL CACTVS               3.385 "CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5"                                                                                         
WR8 SMILES           CACTVS               3.385 "CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCNCC5"                                                                                         
WR8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2"                                                                                     
WR8 SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2c(c3c4c(c(nnn4)N5CCNCC5)sc3n1)CCCC2"                                                                                     
# 
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 
WR8 "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine"                               
WR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),13,15-hexaen-8-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 
WR8 "Create component" 2023-10-10 RCSB 
WR8 "Initial release"  2024-07-24 RCSB 
# 
