data_0JS
# 
_chem_comp.id                                    0JS 
_chem_comp.name                                  "8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 Br N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-10 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        488.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0JS 
_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        7F1F 
_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.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 
0JS N11  N1  N  0 1 Y N N 19.833 6.376  3.272  -2.879 2.163  -0.066 N11  0JS 1  
0JS C12  C1  C  0 1 Y N N 19.197 6.797  4.366  -1.681 2.654  -0.375 C12  0JS 2  
0JS C14  C2  C  0 1 Y N N 21.249 6.914  5.459  -0.674 0.664  0.186  C14  0JS 3  
0JS C15  C3  C  0 1 Y N N 22.252 7.089  6.442  0.268  -0.338 0.416  C15  0JS 4  
0JS C16  C4  C  0 1 Y N N 23.506 6.771  5.882  -0.427 -1.462 0.882  C16  0JS 5  
0JS C19  C5  C  0 1 N N N 24.887 6.813  6.571  0.194  -2.783 1.259  C19  0JS 6  
0JS C20  C6  C  0 1 Y N N 21.898 7.563  7.847  1.732  -0.233 0.208  C20  0JS 7  
0JS C24  C7  C  0 1 Y N N 21.327 9.412  9.323  3.927  0.300  1.043  C24  0JS 8  
0JS C25  C8  C  0 1 Y N N 21.187 8.489  10.360 4.473  -0.037 -0.183 C25  0JS 9  
0JS C27  C9  C  0 1 Y N N 21.391 7.120  10.125 3.659  -0.465 -1.217 C27  0JS 10 
0JS C28  C10 C  0 1 Y N N 21.749 6.640  8.865  2.290  -0.566 -1.030 C28  0JS 11 
0JS C30  C11 C  0 1 N N N 22.530 4.466  9.590  2.133  -1.310 -3.282 C30  0JS 12 
0JS C01  C12 C  0 1 N N N 22.337 2.012  0.809  -4.956 -4.263 -0.696 C01  0JS 13 
0JS C02  C13 C  0 1 N N N 21.434 2.870  -0.090 -4.747 -3.321 0.492  C02  0JS 14 
0JS C03  C14 C  0 1 N N N 20.914 4.055  0.765  -4.601 -1.885 -0.015 C03  0JS 15 
0JS C04  C15 C  0 1 N N N 22.044 4.430  1.760  -4.393 -0.944 1.173  C04  0JS 16 
0JS C06  C16 C  0 1 N N N 21.998 6.803  0.989  -5.438 1.279  0.537  C06  0JS 17 
0JS C07  C17 C  0 1 N N N 23.465 7.213  0.949  -6.010 1.112  -0.872 C07  0JS 18 
0JS C08  C18 C  0 1 N N N 23.624 8.589  0.299  -7.414 0.516  -0.998 C08  0JS 19 
0JS C09  C19 C  0 1 N N N 23.808 8.421  1.815  -7.187 2.005  -1.268 C09  0JS 20 
0JS C10  C20 C  0 1 Y N N 21.142 6.236  3.287  -3.013 0.924  0.373  C10  0JS 21 
0JS C21  C21 C  0 1 Y N N 21.680 8.923  8.049  2.560  0.205  1.245  C21  0JS 22 
0JS C23  C22 C  0 1 N N N 21.386 11.102 7.061  2.931  0.975  3.464  C23  0JS 23 
0JS C31  C23 C  0 1 N N N 17.674 6.944  4.297  -1.571 4.072  -0.872 C31  0JS 24 
0JS N05  N2  N  0 1 N N N 21.766 5.818  2.047  -4.253 0.431  0.687  N05  0JS 25 
0JS N13  N3  N  0 1 Y N N 19.887 7.076  5.471  -0.594 1.927  -0.255 N13  0JS 26 
0JS N17  N4  N  0 1 Y N N 23.275 6.422  4.604  -1.705 -1.178 0.937  N17  0JS 27 
0JS N18  N5  N  0 1 Y N N 21.872 6.510  4.397  -1.902 0.138  0.510  N18  0JS 28 
0JS O22  O1  O  0 1 N N N 21.867 9.760  6.928  2.024  0.536  2.450  O22  0JS 29 
0JS O29  O2  O  0 1 N N N 21.945 5.259  8.573  1.493  -0.987 -2.046 O29  0JS 30 
0JS BR2  BR1 BR 0 0 N N N 20.676 9.088  12.155 6.341  0.090  -0.447 BR26 0JS 31 
0JS H192 H1  H  0 0 N N N 25.665 6.512  5.854  0.457  -2.771 2.317  H192 0JS 32 
0JS H193 H2  H  0 0 N N N 25.090 7.835  6.923  -0.518 -3.586 1.071  H193 0JS 33 
0JS H191 H3  H  0 0 N N N 24.891 6.122  7.427  1.092  -2.945 0.663  H191 0JS 34 
0JS H241 H4  H  0 0 N N N 21.170 10.467 9.491  4.568  0.633  1.845  H241 0JS 35 
0JS H271 H5  H  0 0 N N N 21.268 6.422  10.939 4.093  -0.726 -2.171 H271 0JS 36 
0JS H302 H6  H  0 0 N N N 22.624 3.428  9.238  2.652  -0.430 -3.663 H302 0JS 37 
0JS H303 H7  H  0 0 N N N 23.527 4.862  9.836  2.851  -2.114 -3.121 H303 0JS 38 
0JS H301 H8  H  0 0 N N N 21.894 4.492  10.487 1.384  -1.631 -4.006 H301 0JS 39 
0JS H013 H9  H  0 0 N N N 22.725 1.159  0.233  -5.858 -3.974 -1.234 H013 0JS 40 
0JS H011 H10 H  0 0 N N N 23.178 2.621  1.173  -4.097 -4.200 -1.365 H011 0JS 41 
0JS H012 H11 H  0 0 N N N 21.755 1.641  1.666  -5.060 -5.286 -0.334 H012 0JS 42 
0JS H021 H12 H  0 0 N N N 20.587 2.270  -0.454 -5.605 -3.385 1.161  H021 0JS 43 
0JS H022 H13 H  0 0 N N N 22.009 3.250  -0.947 -3.845 -3.610 1.031  H022 0JS 44 
0JS H032 H14 H  0 0 N N N 20.681 4.913  0.118  -3.743 -1.822 -0.684 H032 0JS 45 
0JS H031 H15 H  0 0 N N N 20.010 3.755  1.316  -5.503 -1.597 -0.554 H031 0JS 46 
0JS H041 H16 H  0 0 N N N 21.989 3.818  2.672  -5.251 -1.007 1.841  H041 0JS 47 
0JS H042 H17 H  0 0 N N N 23.035 4.311  1.298  -3.490 -1.232 1.711  H042 0JS 48 
0JS H062 H18 H  0 0 N N N 21.379 7.692  1.181  -5.161 2.322  0.695  H062 0JS 49 
0JS H061 H19 H  0 0 N N N 21.719 6.365  0.020  -6.189 0.988  1.271  H061 0JS 50 
0JS H071 H20 H  0 0 N N N 24.232 6.445  0.771  -5.285 0.861  -1.647 H071 0JS 51 
0JS H081 H21 H  0 0 N N N 24.493 8.799  -0.342 -7.613 -0.126 -1.856 H081 0JS 52 
0JS H082 H22 H  0 0 N N N 22.743 9.118  -0.094 -7.930 0.244  -0.078 H082 0JS 53 
0JS H091 H23 H  0 0 N N N 24.809 8.512  2.261  -7.554 2.713  -0.524 H091 0JS 54 
0JS H092 H24 H  0 0 N N N 23.059 8.831  2.509  -7.237 2.343  -2.303 H092 0JS 55 
0JS H232 H25 H  0 0 N N N 21.585 11.657 6.132  3.654  0.186  3.671  H232 0JS 56 
0JS H233 H26 H  0 0 N N N 20.303 11.086 7.254  3.455  1.867  3.121  H233 0JS 57 
0JS H231 H27 H  0 0 N N N 21.900 11.594 7.900  2.375  1.207  4.372  H231 0JS 58 
0JS H313 H28 H  0 0 N N N 17.323 6.662  3.294  -1.430 4.744  -0.025 H313 0JS 59 
0JS H311 H29 H  0 0 N N N 17.208 6.287  5.047  -0.719 4.155  -1.547 H311 0JS 60 
0JS H312 H30 H  0 0 N N N 17.397 7.989  4.502  -2.484 4.343  -1.403 H312 0JS 61 
# 
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 
0JS C02 C03  SING N N 1  
0JS C02 C01  SING N N 2  
0JS C08 C07  SING N N 3  
0JS C08 C09  SING N N 4  
0JS C03 C04  SING N N 5  
0JS C07 C06  SING N N 6  
0JS C07 C09  SING N N 7  
0JS C06 N05  SING N N 8  
0JS C04 N05  SING N N 9  
0JS N05 C10  SING N N 10 
0JS N11 C10  DOUB Y N 11 
0JS N11 C12  SING Y N 12 
0JS C10 N18  SING Y N 13 
0JS C31 C12  SING N N 14 
0JS C12 N13  DOUB Y N 15 
0JS N18 N17  SING Y N 16 
0JS N18 C14  SING Y N 17 
0JS N17 C16  DOUB Y N 18 
0JS C14 N13  SING Y N 19 
0JS C14 C15  DOUB Y N 20 
0JS C16 C15  SING Y N 21 
0JS C16 C19  SING N N 22 
0JS C15 C20  SING N N 23 
0JS O22 C23  SING N N 24 
0JS O22 C21  SING N N 25 
0JS C20 C21  DOUB Y N 26 
0JS C20 C28  SING Y N 27 
0JS C21 C24  SING Y N 28 
0JS O29 C28  SING N N 29 
0JS O29 C30  SING N N 30 
0JS C28 C27  DOUB Y N 31 
0JS C24 C25  DOUB Y N 32 
0JS C27 C25  SING Y N 33 
0JS C25 BR2  SING N N 34 
0JS C19 H192 SING N N 35 
0JS C19 H193 SING N N 36 
0JS C19 H191 SING N N 37 
0JS C24 H241 SING N N 38 
0JS C27 H271 SING N N 39 
0JS C30 H302 SING N N 40 
0JS C30 H303 SING N N 41 
0JS C30 H301 SING N N 42 
0JS C01 H013 SING N N 43 
0JS C01 H011 SING N N 44 
0JS C01 H012 SING N N 45 
0JS C02 H021 SING N N 46 
0JS C02 H022 SING N N 47 
0JS C03 H032 SING N N 48 
0JS C03 H031 SING N N 49 
0JS C04 H041 SING N N 50 
0JS C04 H042 SING N N 51 
0JS C06 H062 SING N N 52 
0JS C06 H061 SING N N 53 
0JS C07 H071 SING N N 54 
0JS C08 H081 SING N N 55 
0JS C08 H082 SING N N 56 
0JS C09 H091 SING N N 57 
0JS C09 H092 SING N N 58 
0JS C23 H232 SING N N 59 
0JS C23 H233 SING N N 60 
0JS C23 H231 SING N N 61 
0JS C31 H313 SING N N 62 
0JS C31 H311 SING N N 63 
0JS C31 H312 SING N N 64 
# 
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 
0JS InChI            InChI                1.03  "InChI=1S/C23H30BrN5O2/c1-6-7-10-28(13-16-8-9-16)23-26-15(3)25-22-20(14(2)27-29(22)23)21-18(30-4)11-17(24)12-19(21)31-5/h11-12,16H,6-10,13H2,1-5H3" 
0JS InChIKey         InChI                1.03  OJLXBYHGJDKGTD-UHFFFAOYSA-N                                                                                                                         
0JS SMILES_CANONICAL CACTVS               3.385 "CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC"                                                                                                
0JS SMILES           CACTVS               3.385 "CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC"                                                                                                
0JS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C"                                                                                                
0JS SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           0JS 
_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        "8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-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 
0JS "Create component" 2021-06-10 PDBJ 
0JS "Initial release"  2023-09-13 RCSB 
# 
