data_JS9
# 
_chem_comp.id                                    JS9 
_chem_comp.name                                  "4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H35 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-09 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        541.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JS9 
_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        8TQV 
_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 
JS9 C10 C1  C 0 1 Y N N N N N -6.029  -14.918 18.981 5.896   1.292  0.089  C10 JS9 1  
JS9 C13 C2  C 0 1 Y N N N N N -4.588  -15.433 16.701 3.215   1.781  -0.400 C13 JS9 2  
JS9 C15 C3  C 0 1 N N N N N N -2.432  -15.778 15.300 0.934   1.660  0.565  C15 JS9 3  
JS9 C17 C4  C 0 1 Y N N N N N -2.555  -16.182 12.819 -1.486  1.016  0.420  C17 JS9 4  
JS9 C21 C5  C 0 1 Y N N N N N -1.764  -16.495 10.334 -4.006  1.122  0.049  C21 JS9 5  
JS9 C22 C6  C 0 1 Y N N N N N -0.604  -16.579 9.558  -5.088  1.928  -0.320 C22 JS9 6  
JS9 C24 C7  C 0 1 Y N N N N N -2.025  -16.563 7.621  -6.503  0.025  0.014  C24 JS9 7  
JS9 C26 C8  C 0 1 Y N N N N N -3.004  -16.373 9.716  -4.235  -0.212 0.381  C26 JS9 8  
JS9 C28 C9  C 0 1 Y N N N N N -1.371  -17.278 5.184  -8.018  -1.930 0.349  C28 JS9 9  
JS9 C01 C10 C 0 1 N N N N N N -4.328  -11.406 20.270 10.503  -3.672 -2.153 C01 JS9 10 
JS9 O02 O1  O 0 1 N N N N N N -5.641  -11.477 19.754 10.371  -2.539 -1.291 O02 JS9 11 
JS9 C03 C11 C 0 1 N N N N N N -6.716  -11.343 20.662 9.489   -2.749 -0.186 C03 JS9 12 
JS9 C04 C12 C 0 1 N N N N N N -8.001  -11.450 19.780 9.425   -1.477 0.663  C04 JS9 13 
JS9 C05 C13 C 0 1 N N N N N N -8.319  -12.783 19.003 9.400   -0.162 -0.118 C05 JS9 14 
JS9 N06 N1  N 0 1 N N N N N N -8.164  -13.808 20.069 8.014   0.186  -0.444 N06 JS9 15 
JS9 C07 C14 C 0 1 N N N N N N -9.110  -13.762 21.189 7.376   -0.385 -1.632 C07 JS9 16 
JS9 C08 C15 C 0 1 N N N N N N -7.013  -14.735 20.144 7.328   1.031  0.350  C08 JS9 17 
JS9 O09 O2  O 0 1 N N N N N N -6.938  -15.494 21.057 7.885   1.578  1.281  O09 JS9 18 
JS9 C11 C16 C 0 1 Y N N N N N -4.641  -15.094 19.085 5.093   0.296  -0.470 C11 JS9 19 
JS9 C12 C17 C 0 1 Y N N N N N -3.904  -15.341 17.939 3.758   0.547  -0.711 C12 JS9 20 
JS9 C14 C18 C 0 1 N N N N N N -3.932  -15.698 15.341 1.755   2.047  -0.666 C14 JS9 21 
JS9 N16 N2  N 0 1 Y N N N N N -1.915  -15.968 13.954 -0.485  1.918  0.307  N16 JS9 22 
JS9 C18 C19 C 0 1 Y N N N N N -1.584  -16.366 11.850 -2.631  1.678  0.081  C18 JS9 23 
JS9 N19 N3  N 0 1 Y N N N N N -0.399  -16.201 12.417 -2.261  2.937  -0.216 N19 JS9 24 
JS9 N20 N4  N 0 1 Y N N N N N -0.587  -15.989 13.741 -0.988  3.042  -0.067 N20 JS9 25 
JS9 C23 C20 C 0 1 Y N N N N N -0.739  -16.602 8.179  -6.350  1.366  -0.336 C23 JS9 26 
JS9 N25 N5  N 0 1 Y N N N N N -3.126  -16.436 8.372  -5.452  -0.712 0.354  N25 JS9 27 
JS9 C27 C21 C 0 1 Y N N N N N -2.150  -16.535 6.090  -7.852  -0.586 -0.000 C27 JS9 28 
JS9 O29 O3  O 0 1 N N N N N N -0.424  -18.200 5.688  -6.941  -2.680 0.701  O29 JS9 29 
JS9 C30 C22 C 0 1 N N N N N N 0.267   -18.998 4.740  -7.185  -4.045 1.045  C30 JS9 30 
JS9 C31 C23 C 0 1 Y N N N N N -1.579  -17.085 3.779  -9.284  -2.494 0.340  C31 JS9 31 
JS9 C32 C24 C 0 1 Y N N N N N -2.536  -16.162 3.321  -10.380 -1.733 -0.018 C32 JS9 32 
JS9 C33 C25 C 0 1 Y N N N N N -3.299  -15.405 4.230  -10.220 -0.399 -0.371 C33 JS9 33 
JS9 O34 O4  O 0 1 N N N N N N -4.233  -14.465 3.753  -11.304 0.344  -0.722 O34 JS9 34 
JS9 C35 C26 C 0 1 N N N N N N -5.403  -14.168 4.514  -12.573 -0.312 -0.706 C35 JS9 35 
JS9 C36 C27 C 0 1 Y N N N N N -3.083  -15.591 5.611  -8.962  0.177  -0.361 C36 JS9 36 
JS9 C37 C28 C 0 1 Y N N N N N -5.963  -15.302 16.612 4.003   2.768  0.165  C37 JS9 37 
JS9 C38 C29 C 0 1 Y N N N N N -6.686  -15.085 17.757 5.341   2.533  0.406  C38 JS9 38 
JS9 C39 C30 C 0 1 N N N N N N -9.270  -10.766 20.319 8.630   -1.539 1.968  C39 JS9 39 
JS9 C40 C31 C 0 1 N N N N N N -8.460  -10.117 19.184 10.159  -1.488 2.006  C40 JS9 40 
JS9 H1  H1  H 0 1 N N N N N N -2.108  -16.624 15.924 1.077   0.601  0.779  H1  JS9 41 
JS9 H2  H2  H 0 1 N N N N N N -2.019  -14.843 15.707 1.261   2.251  1.421  H2  JS9 42 
JS9 H3  H3  H 0 1 N N N N N N -3.625  -16.208 12.675 -1.397  -0.019 0.714  H3  JS9 43 
JS9 H4  H4  H 0 1 N N N N N N 0.371   -16.625 10.021 -4.940  2.964  -0.586 H4  JS9 44 
JS9 H5  H5  H 0 1 N N N N N N -3.886  -16.225 10.322 -3.405  -0.843 0.664  H5  JS9 45 
JS9 H6  H6  H 0 1 N N N N N N -3.604  -11.526 19.450 9.527   -3.931 -2.564 H6  JS9 46 
JS9 H7  H7  H 0 1 N N N N N N -4.176  -10.429 20.753 11.188  -3.433 -2.966 H7  JS9 47 
JS9 H8  H8  H 0 1 N N N N N N -4.181  -12.207 21.009 10.893  -4.517 -1.585 H8  JS9 48 
JS9 H9  H9  H 0 1 N N N N N N -6.693  -12.148 21.411 8.493   -2.988 -0.557 H9  JS9 49 
JS9 H10 H10 H 0 1 N N N N N N -6.675  -10.368 21.170 9.859   -3.574 0.422  H10 JS9 50 
JS9 H11 H11 H 0 1 N N N N N N -9.343  -12.776 18.601 9.840   0.629  0.488  H11 JS9 51 
JS9 H12 H12 H 0 1 N N N N N N -7.604  -12.948 18.183 9.972   -0.275 -1.039 H12 JS9 52 
JS9 H13 H13 H 0 1 N N N N N N -8.880  -14.572 21.897 6.883   -1.321 -1.366 H13 JS9 53 
JS9 H14 H14 H 0 1 N N N N N N -9.025  -12.792 21.701 6.637   0.317  -2.020 H14 JS9 54 
JS9 H15 H15 H 0 1 N N N N N N -10.135 -13.888 20.809 8.131   -0.576 -2.394 H15 JS9 55 
JS9 H16 H16 H 0 1 N N N N N N -4.153  -15.038 20.047 5.516   -0.667 -0.713 H16 JS9 56 
JS9 H17 H17 H 0 1 N N N N N N -2.832  -15.461 17.987 3.135   -0.223 -1.143 H17 JS9 57 
JS9 H18 H18 H 0 1 N N N N N N -4.238  -14.887 14.664 1.612   3.106  -0.880 H18 JS9 58 
JS9 H19 H19 H 0 1 N N N N N N -4.324  -16.655 14.967 1.428   1.455  -1.522 H19 JS9 59 
JS9 H20 H20 H 0 1 N N N N N N 0.133   -16.649 7.544  -7.209  1.961  -0.612 H20 JS9 60 
JS9 H21 H21 H 0 1 N N N N N N 0.967   -19.666 5.263  -6.244  -4.528 1.306  H21 JS9 61 
JS9 H22 H22 H 0 1 N N N N N N -0.457  -19.600 4.170  -7.864  -4.089 1.897  H22 JS9 62 
JS9 H23 H23 H 0 1 N N N N N N 0.826   -18.347 4.051  -7.635  -4.559 0.195  H23 JS9 63 
JS9 H24 H24 H 0 1 N N N N N N -0.997  -17.652 3.068  -9.414  -3.531 0.613  H24 JS9 64 
JS9 H25 H25 H 0 1 N N N N N N -2.687  -16.032 2.260  -11.364 -2.177 -0.024 H25 JS9 65 
JS9 H26 H26 H 0 1 N N N N N N -6.006  -13.417 3.983  -13.350 0.391  -1.006 H26 JS9 66 
JS9 H27 H27 H 0 1 N N N N N N -5.996  -15.085 4.648  -12.557 -1.153 -1.400 H27 JS9 67 
JS9 H28 H28 H 0 1 N N N N N N -5.110  -13.774 5.498  -12.781 -0.676 0.300  H28 JS9 68 
JS9 H29 H29 H 0 1 N N N N N N -3.644  -14.998 6.318  -8.840  1.214  -0.635 H29 JS9 69 
JS9 H30 H30 H 0 1 N N N N N N -6.459  -15.370 15.655 3.573   3.729  0.404  H30 JS9 70 
JS9 H31 H31 H 0 1 N N N N N N -7.764  -15.043 17.714 5.955   3.304  0.847  H31 JS9 71 
JS9 H32 H32 H 0 1 N N N N N N -9.269  -10.317 21.323 8.089   -0.643 2.271  H32 JS9 72 
JS9 H33 H33 H 0 1 N N N N N N -10.260 -11.199 20.112 8.152   -2.486 2.222  H33 JS9 73 
JS9 H34 H34 H 0 1 N N N N N N -7.882  -9.201  19.376 10.686  -2.400 2.284  H34 JS9 74 
JS9 H35 H35 H 0 1 N N N N N N -8.872  -10.084 18.165 10.623  -0.558 2.333  H35 JS9 75 
# 
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 
JS9 C32 C31 DOUB Y N 1  
JS9 C32 C33 SING Y N 2  
JS9 O34 C33 SING N N 3  
JS9 O34 C35 SING N N 4  
JS9 C31 C28 SING Y N 5  
JS9 C33 C36 DOUB Y N 6  
JS9 C30 O29 SING N N 7  
JS9 C28 O29 SING N N 8  
JS9 C28 C27 DOUB Y N 9  
JS9 C36 C27 SING Y N 10 
JS9 C27 C24 SING N N 11 
JS9 C24 C23 DOUB Y N 12 
JS9 C24 N25 SING Y N 13 
JS9 C23 C22 SING Y N 14 
JS9 N25 C26 DOUB Y N 15 
JS9 C22 C21 DOUB Y N 16 
JS9 C26 C21 SING Y N 17 
JS9 C21 C18 SING N N 18 
JS9 C18 N19 SING Y N 19 
JS9 C18 C17 DOUB Y N 20 
JS9 N19 N20 DOUB Y N 21 
JS9 C17 N16 SING Y N 22 
JS9 N20 N16 SING Y N 23 
JS9 N16 C15 SING N N 24 
JS9 C15 C14 SING N N 25 
JS9 C14 C13 SING N N 26 
JS9 C37 C13 DOUB Y N 27 
JS9 C37 C38 SING Y N 28 
JS9 C13 C12 SING Y N 29 
JS9 C38 C10 DOUB Y N 30 
JS9 C12 C11 DOUB Y N 31 
JS9 C10 C11 SING Y N 32 
JS9 C10 C08 SING N N 33 
JS9 C05 C04 SING N N 34 
JS9 C05 N06 SING N N 35 
JS9 C40 C04 SING N N 36 
JS9 C40 C39 SING N N 37 
JS9 O02 C01 SING N N 38 
JS9 O02 C03 SING N N 39 
JS9 C04 C39 SING N N 40 
JS9 C04 C03 SING N N 41 
JS9 N06 C08 SING N N 42 
JS9 N06 C07 SING N N 43 
JS9 C08 O09 DOUB N N 44 
JS9 C15 H1  SING N N 45 
JS9 C15 H2  SING N N 46 
JS9 C17 H3  SING N N 47 
JS9 C22 H4  SING N N 48 
JS9 C26 H5  SING N N 49 
JS9 C01 H6  SING N N 50 
JS9 C01 H7  SING N N 51 
JS9 C01 H8  SING N N 52 
JS9 C03 H9  SING N N 53 
JS9 C03 H10 SING N N 54 
JS9 C05 H11 SING N N 55 
JS9 C05 H12 SING N N 56 
JS9 C07 H13 SING N N 57 
JS9 C07 H14 SING N N 58 
JS9 C07 H15 SING N N 59 
JS9 C11 H16 SING N N 60 
JS9 C12 H17 SING N N 61 
JS9 C14 H18 SING N N 62 
JS9 C14 H19 SING N N 63 
JS9 C23 H20 SING N N 64 
JS9 C30 H21 SING N N 65 
JS9 C30 H22 SING N N 66 
JS9 C30 H23 SING N N 67 
JS9 C31 H24 SING N N 68 
JS9 C32 H25 SING N N 69 
JS9 C35 H26 SING N N 70 
JS9 C35 H27 SING N N 71 
JS9 C35 H28 SING N N 72 
JS9 C36 H29 SING N N 73 
JS9 C37 H30 SING N N 74 
JS9 C38 H31 SING N N 75 
JS9 C39 H32 SING N N 76 
JS9 C39 H33 SING N N 77 
JS9 C40 H34 SING N N 78 
JS9 C40 H35 SING N N 79 
# 
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 
JS9 SMILES           ACDLabs              12.01 "COCC1(CC1)CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC"                                                                                                                   
JS9 InChI            InChI                1.06  "InChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3" 
JS9 InChIKey         InChI                1.06  MGTHESHOEDYGFD-UHFFFAOYSA-N                                                                                                                                                           
JS9 SMILES_CANONICAL CACTVS               3.385 "COCC1(CC1)CN(C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(OC)ccc5OC)cc2"                                                                                                                   
JS9 SMILES           CACTVS               3.385 "COCC1(CC1)CN(C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(OC)ccc5OC)cc2"                                                                                                                   
JS9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3)c4ccc(nc4)c5cc(ccc5OC)OC"                                                                                                                   
JS9 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3)c4ccc(nc4)c5cc(ccc5OC)OC"                                                                                                                   
# 
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 
JS9 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide" 
JS9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[2-[4-[6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]-~{N}-[[1-(methoxymethyl)cyclopropyl]methyl]-~{N}-methyl-benzamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JS9 "Create component" 2023-08-09 RCSB 
JS9 "Initial release"  2024-04-24 RCSB 
# 
