data_9J1
# 
_chem_comp.id                                    9J1 
_chem_comp.name                                  "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-12 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        498.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9J1 
_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        5VQV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
9J1 N1  N1  N 0 1 N N N N N N 844.930 -33.355 141.216 -4.130 0.200  1.488  N1  9J1 1  
9J1 C2  C1  C 0 1 Y N N N N N 846.747 -30.728 143.427 -1.541 -2.385 -0.472 C2  9J1 2  
9J1 N2  N2  N 0 1 N N N N N N 845.349 -35.638 141.757 -4.470 1.935  -0.047 N2  9J1 3  
9J1 N3  N3  N 0 1 N N N N N N 843.000 -27.041 147.024 3.180  -1.114 1.131  N3  9J1 4  
9J1 C4  C2  C 0 1 Y N N N N N 847.005 -30.397 145.835 -0.324 -3.042 -2.438 C4  9J1 5  
9J1 N4  N4  N 0 1 N N N N N N 839.847 -32.663 151.340 3.556  6.283  -0.403 N4  9J1 6  
9J1 C6  C3  C 0 1 Y N N N N N 848.935 -30.163 144.363 -1.337 -4.705 -1.041 C6  9J1 7  
9J1 C7  C4  C 0 1 N N N N N N 846.348 -31.350 141.131 -2.769 -1.833 1.488  C7  9J1 8  
9J1 C9  C5  C 0 1 N N N N N N 845.686 -34.527 140.995 -3.646 1.175  0.697  C9  9J1 9  
9J1 C1  C6  C 0 1 Y N N N N N 848.127 -30.459 143.250 -1.810 -3.716 -0.198 C1  9J1 10 
9J1 C3  C7  C 0 1 Y N N N N N 846.196 -30.688 144.722 -0.795 -2.046 -1.597 C3  9J1 11 
9J1 C5  C8  C 0 1 Y N N N N N 848.376 -30.132 145.654 -0.596 -4.368 -2.158 C5  9J1 12 
9J1 O1  O1  O 0 1 N N N N N N 844.860 -30.959 144.864 -0.529 -0.741 -1.870 O1  9J1 13 
9J1 O2  O2  O 0 1 N N N N N N 845.860 -31.027 142.417 -2.011 -1.411 0.353  O2  9J1 14 
9J1 C8  C9  C 0 1 N N N N N N 845.274 -32.195 140.434 -3.208 -0.607 2.292  C8  9J1 15 
9J1 C10 C10 C 0 1 N N N N N N 844.338 -35.692 142.710 -5.802 1.728  -0.012 C10 9J1 16 
9J1 C11 C11 C 0 1 N N N N N N 843.597 -34.451 142.891 -6.325 0.705  0.815  C11 9J1 17 
9J1 C12 C12 C 0 1 N N N N N N 843.911 -33.359 142.157 -5.475 -0.042 1.552  C12 9J1 18 
9J1 C13 C13 C 0 1 Y N N N N N 844.080 -30.411 145.852 0.500  -0.148 -1.210 C13 9J1 19 
9J1 C14 C14 C 0 1 Y N N N N N 843.406 -31.271 146.745 0.722  1.202  -1.369 C14 9J1 20 
9J1 C15 C15 C 0 1 Y N N N N N 842.580 -30.733 147.764 1.785  1.819  -0.688 C15 9J1 21 
9J1 C16 C16 C 0 1 Y N N N N N 842.424 -29.323 147.885 2.619  1.044  0.158  C16 9J1 22 
9J1 C17 C17 C 0 1 Y N N N N N 843.105 -28.464 146.977 2.368  -0.336 0.302  C17 9J1 23 
9J1 C18 C18 C 0 1 Y N N N N N 843.918 -29.018 145.967 1.316  -0.913 -0.374 C18 9J1 24 
9J1 C19 C19 C 0 1 Y N N N N N 841.904 -31.590 148.667 2.033  3.193  -0.832 C19 9J1 25 
9J1 C20 C20 C 0 1 Y N N N N N 841.083 -31.066 149.684 3.090  3.770  -0.147 C20 9J1 26 
9J1 C21 C21 C 0 1 Y N N N N N 840.931 -29.673 149.806 3.910  2.990  0.689  C21 9J1 27 
9J1 C22 C22 C 0 1 Y N N N N N 841.595 -28.809 148.914 3.683  1.659  0.840  C22 9J1 28 
9J1 O3  O3  O 0 1 N N N N N N 846.604 -34.597 140.178 -2.447 1.373  0.656  O3  9J1 29 
9J1 O4  O4  O 0 1 N N N N N N 844.130 -36.735 143.322 -6.549 2.415  -0.686 O4  9J1 30 
9J1 C23 C23 C 0 1 N N N N N N 840.395 -31.955 150.605 3.350  5.171  -0.289 C23 9J1 31 
9J1 C24 C24 C 0 1 N N N N N N 843.586 -32.778 146.595 -0.171 2.014  -2.271 C24 9J1 32 
9J1 C25 C25 C 0 1 N N N N N N 843.853 -26.275 147.752 4.278  -1.712 0.629  C25 9J1 33 
9J1 O5  O5  O 0 1 N N N N N N 843.769 -25.046 147.796 4.562  -1.575 -0.542 O5  9J1 34 
9J1 C26 C26 C 0 1 N N N N N N 844.963 -26.967 148.560 5.154  -2.551 1.523  C26 9J1 35 
9J1 C27 C27 C 0 1 N N N N N N 841.922 -26.436 146.236 2.837  -1.280 2.545  C27 9J1 36 
9J1 C28 C28 C 0 1 N N N N N N 845.965 -25.972 149.158 6.324  -3.110 0.711  C28 9J1 37 
9J1 H1  H1  H 0 1 N N N N N N 845.880 -36.472 141.607 -4.105 2.634  -0.612 H1  9J1 38 
9J1 H2  H2  H 0 1 N N N N N N 846.576 -30.377 146.826 0.255  -2.782 -3.311 H2  9J1 39 
9J1 H3  H3  H 0 1 N N N N N N 849.987 -29.959 144.226 -1.547 -5.742 -0.826 H3  9J1 40 
9J1 H4  H4  H 0 1 N N N N N N 847.282 -31.924 141.216 -3.649 -2.382 1.154  H4  9J1 41 
9J1 H5  H5  H 0 1 N N N N N N 846.534 -30.430 140.557 -2.155 -2.478 2.117  H5  9J1 42 
9J1 H6  H6  H 0 1 N N N N N N 848.559 -30.481 142.260 -2.389 -3.981 0.674  H6  9J1 43 
9J1 H7  H7  H 0 1 N N N N N N 848.999 -29.905 146.507 -0.229 -5.144 -2.814 H7  9J1 44 
9J1 H8  H8  H 0 1 N N N N N N 844.373 -31.581 140.289 -2.334 -0.010 2.551  H8  9J1 45 
9J1 H9  H9  H 0 1 N N N N N N 845.655 -32.523 139.456 -3.710 -0.931 3.204  H9  9J1 46 
9J1 H10 H10 H 0 1 N N N N N N 842.795 -34.403 143.613 -7.389 0.524  0.856  H10 9J1 47 
9J1 H11 H11 H 0 1 N N N N N N 843.345 -32.452 142.310 -5.856 -0.827 2.189  H11 9J1 48 
9J1 H12 H12 H 0 1 N N N N N N 844.424 -28.364 145.272 1.122  -1.969 -0.259 H12 9J1 49 
9J1 H13 H13 H 0 1 N N N N N N 842.020 -32.660 148.574 1.407  3.796  -1.473 H13 9J1 50 
9J1 H14 H14 H 0 1 N N N N N N 840.304 -29.265 150.585 4.730  3.454  1.216  H14 9J1 51 
9J1 H15 H15 H 0 1 N N N N N N 841.471 -27.741 149.015 4.320  1.073  1.485  H15 9J1 52 
9J1 H16 H16 H 0 1 N N N N N N 844.442 -33.108 147.202 -1.010 2.405  -1.694 H16 9J1 53 
9J1 H17 H17 H 0 1 N N N N N N 842.675 -33.292 146.936 0.396  2.842  -2.695 H17 9J1 54 
9J1 H18 H18 H 0 1 N N N N N N 843.770 -33.022 145.538 -0.547 1.381  -3.075 H18 9J1 55 
9J1 H19 H19 H 0 1 N N N N N N 844.500 -27.536 149.380 5.538  -1.936 2.337  H19 9J1 56 
9J1 H20 H20 H 0 1 N N N N N N 845.505 -27.656 147.896 4.571  -3.375 1.934  H20 9J1 57 
9J1 H21 H21 H 0 1 N N N N N N 841.948 -25.343 146.356 3.310  -0.490 3.129  H21 9J1 58 
9J1 H22 H22 H 0 1 N N N N N N 842.056 -26.692 145.175 1.755  -1.222 2.666  H22 9J1 59 
9J1 H23 H23 H 0 1 N N N N N N 840.952 -26.820 146.586 3.190  -2.250 2.893  H23 9J1 60 
9J1 H24 H24 H 0 1 N N N N N N 846.734 -26.520 149.723 5.941  -3.726 -0.103 H24 9J1 61 
9J1 H25 H25 H 0 1 N N N N N N 846.443 -25.401 148.348 6.908  -2.286 0.300  H25 9J1 62 
9J1 H26 H26 H 0 1 N N N N N N 845.438 -25.281 149.832 6.958  -3.717 1.358  H26 9J1 63 
# 
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 
9J1 O3  C9  DOUB N N 1  
9J1 C8  C7  SING N N 2  
9J1 C8  N1  SING N N 3  
9J1 C9  N1  SING N N 4  
9J1 C9  N2  SING N N 5  
9J1 C7  O2  SING N N 6  
9J1 N1  C12 SING N N 7  
9J1 N2  C10 SING N N 8  
9J1 C12 C11 DOUB N N 9  
9J1 O2  C2  SING N N 10 
9J1 C10 C11 SING N N 11 
9J1 C10 O4  DOUB N N 12 
9J1 C1  C2  DOUB Y N 13 
9J1 C1  C6  SING Y N 14 
9J1 C2  C3  SING Y N 15 
9J1 C6  C5  DOUB Y N 16 
9J1 C3  O1  SING N N 17 
9J1 C3  C4  DOUB Y N 18 
9J1 O1  C13 SING N N 19 
9J1 C5  C4  SING Y N 20 
9J1 C13 C18 DOUB Y N 21 
9J1 C13 C14 SING Y N 22 
9J1 C18 C17 SING Y N 23 
9J1 C27 N3  SING N N 24 
9J1 C24 C14 SING N N 25 
9J1 C14 C15 DOUB Y N 26 
9J1 C17 N3  SING N N 27 
9J1 C17 C16 DOUB Y N 28 
9J1 N3  C25 SING N N 29 
9J1 C25 O5  DOUB N N 30 
9J1 C25 C26 SING N N 31 
9J1 C15 C16 SING Y N 32 
9J1 C15 C19 SING Y N 33 
9J1 C16 C22 SING Y N 34 
9J1 C26 C28 SING N N 35 
9J1 C19 C20 DOUB Y N 36 
9J1 C22 C21 DOUB Y N 37 
9J1 C20 C21 SING Y N 38 
9J1 C20 C23 SING N N 39 
9J1 C23 N4  TRIP N N 40 
9J1 N2  H1  SING N N 41 
9J1 C4  H2  SING N N 42 
9J1 C6  H3  SING N N 43 
9J1 C7  H4  SING N N 44 
9J1 C7  H5  SING N N 45 
9J1 C1  H6  SING N N 46 
9J1 C5  H7  SING N N 47 
9J1 C8  H8  SING N N 48 
9J1 C8  H9  SING N N 49 
9J1 C11 H10 SING N N 50 
9J1 C12 H11 SING N N 51 
9J1 C18 H12 SING N N 52 
9J1 C19 H13 SING N N 53 
9J1 C21 H14 SING N N 54 
9J1 C22 H15 SING N N 55 
9J1 C24 H16 SING N N 56 
9J1 C24 H17 SING N N 57 
9J1 C24 H18 SING N N 58 
9J1 C26 H19 SING N N 59 
9J1 C26 H20 SING N N 60 
9J1 C27 H21 SING N N 61 
9J1 C27 H22 SING N N 62 
9J1 C27 H23 SING N N 63 
9J1 C28 H24 SING N N 64 
9J1 C28 H25 SING N N 65 
9J1 C28 H26 SING N N 66 
# 
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 
9J1 SMILES           ACDLabs              12.01 "N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N"                                                                                                               
9J1 InChI            InChI                1.03  "InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35)" 
9J1 InChIKey         InChI                1.03  PCQZQAHLCHIVOG-UHFFFAOYSA-N                                                                                                                                                        
9J1 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N"                                                                                                                   
9J1 SMILES           CACTVS               3.385 "CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N"                                                                                                                   
9J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N(C)c1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=CC(=O)NC4=O"                                                                                                                   
9J1 SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(=O)N(C)c1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=CC(=O)NC4=O"                                                                                                                   
# 
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 
9J1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide"      
9J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-6-cyano-4-methyl-naphthalen-1-yl]-~{N}-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9J1 "Create component" 2017-05-12 RCSB 
9J1 "Initial release"  2017-08-23 RCSB 
9J1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            9J1 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C28 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
