data_YN3
# 
_chem_comp.id                                    YN3 
_chem_comp.name                                  "~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-06 
_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                        517.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YN3 
_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        8R9O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
YN3 C1  C1  C 0 1 N N N N N N 61.028 -5.209  72.430 -8.083 0.558  -0.910 C1  YN3 1  
YN3 C5  C2  C 0 1 N N N N N N 61.088 -6.986  74.161 -5.762 0.959  -1.473 C5  YN3 2  
YN3 C6  C3  C 0 1 N N S N N N 59.938 -7.948  73.893 -5.213 0.857  -0.049 C6  YN3 3  
YN3 C12 C4  C 0 1 N N N N N N 61.197 -10.675 70.738 -1.314 -1.099 0.076  C12 YN3 4  
YN3 C13 C5  C 0 1 Y N N N N N 61.083 -11.478 69.474 -0.269 -2.182 0.166  C13 YN3 5  
YN3 C14 C6  C 0 1 Y N N N N N 61.881 -12.198 68.591 1.120  -2.397 0.221  C14 YN3 6  
YN3 C16 C7  C 0 1 N N N N N N 64.044 -12.245 69.745 3.410  -1.746 0.260  C16 YN3 7  
YN3 O17 O1  O 0 1 N N N N N N 63.578 -12.015 70.861 3.728  -2.918 0.331  O17 YN3 8  
YN3 C19 C8  C 0 1 Y N N N N N 66.097 -12.967 68.427 5.801  -1.054 0.299  C19 YN3 9  
YN3 C21 C9  C 0 1 Y N N N N N 68.291 -12.520 69.283 6.404  1.265  0.208  C21 YN3 10 
YN3 C23 C10 C 0 1 N N N N N N 70.488 -12.186 68.161 8.575  2.019  -0.392 C23 YN3 11 
YN3 C25 C11 C 0 1 N N N N N N 71.955 -12.500 68.332 9.677  3.043  -0.303 C25 YN3 12 
YN3 C26 C12 C 0 1 N N N N N N 72.644 -12.891 67.048 10.909 2.533  -1.053 C26 YN3 13 
YN3 C27 C13 C 0 1 Y N N N N N 67.725 -11.917 70.396 5.060  1.621  0.147  C27 YN3 14 
YN3 C28 C14 C 0 1 Y N N N N N 66.356 -11.839 70.524 4.088  0.647  0.156  C28 YN3 15 
YN3 C35 C15 C 0 1 N N N N N N 57.907 -11.743 70.587 -3.016 -3.764 1.418  C35 YN3 16 
YN3 C36 C16 C 0 1 Y N N N N N 59.461 -8.563  75.196 -5.064 2.239  0.533  C36 YN3 17 
YN3 C37 C17 C 0 1 Y N N N N N 59.855 -9.837  75.575 -6.024 2.733  1.396  C37 YN3 18 
YN3 C38 C18 C 0 1 Y N N N N N 59.417 -10.386 76.758 -5.888 4.001  1.930  C38 YN3 19 
YN3 C39 C19 C 0 1 Y N N N N N 58.574 -9.666  77.582 -4.791 4.775  1.600  C39 YN3 20 
YN3 C40 C20 C 0 1 Y N N N N N 58.172 -8.394  77.217 -3.831 4.281  0.737  C40 YN3 21 
YN3 O24 O2  O 0 1 N N N N N N 70.071 -11.605 67.163 8.757  0.983  -0.996 O24 YN3 22 
YN3 N22 N1  N 0 1 N N N N N N 69.698 -12.584 69.182 7.387  2.255  0.199  N22 YN3 23 
YN3 C18 C21 C 0 1 Y N N N N N 65.526 -12.363 69.543 4.451  -0.700 0.238  C18 YN3 24 
YN3 C20 C22 C 0 1 Y N N N N N 67.467 -13.044 68.300 6.769  -0.075 0.284  C20 YN3 25 
YN3 N15 N2  N 0 1 N N N N N N 63.254 -12.412 68.647 2.108  -1.403 0.201  N15 YN3 26 
YN3 N29 N3  N 0 1 Y N N N N N 61.116 -12.701 67.606 1.329  -3.689 0.296  N29 YN3 27 
YN3 N30 N4  N 0 1 Y N N N N N 59.853 -12.291 67.882 0.086  -4.333 0.291  N30 YN3 28 
YN3 C32 C23 C 0 1 Y N N N N N 59.812 -11.542 69.020 -0.876 -3.386 0.211  C32 YN3 29 
YN3 N11 N5  N 0 1 N N N N N N 59.812 -10.224 70.945 -2.627 -1.753 0.069  N11 YN3 30 
YN3 C9  C24 C 0 1 N N N N N N 59.379 -9.391  71.985 -3.830 -1.149 -0.002 C9  YN3 31 
YN3 O10 O3  O 0 1 N N N N N N 58.192 -9.089  72.095 -4.847 -1.816 0.001  O10 YN3 32 
YN3 N8  N6  N 0 1 N N N N N N 60.314 -8.924  72.876 -3.907 0.195  -0.075 N8  YN3 33 
YN3 N2  N7  N 0 1 N N N N N N 60.722 -5.561  73.847 -7.115 1.530  -1.437 N2  YN3 34 
YN3 C4  C25 C 0 1 N N N N N N 61.319 -4.567  74.786 -7.521 2.009  -2.765 C4  YN3 35 
YN3 C41 C26 C 0 1 Y N N N N N 58.613 -7.850  76.033 -3.965 3.011  0.207  C41 YN3 36 
YN3 C33 C27 C 0 1 N N N N N N 58.889 -10.779 69.935 -2.370 -3.195 0.153  C33 YN3 37 
YN3 C34 C28 C 0 1 N N N N N N 58.202 -9.666  69.153 -2.937 -3.899 -1.081 C34 YN3 38 
YN3 H42 H1  H 0 1 N N N N N N 60.746 -4.162  72.243 -7.756 0.216  0.072  H42 YN3 39 
YN3 H43 H2  H 0 1 N N N N N N 62.105 -5.338  72.245 -9.061 1.030  -0.823 H43 YN3 40 
YN3 H44 H3  H 0 1 N N N N N N 60.459 -5.868  71.758 -8.149 -0.293 -1.588 H44 YN3 41 
YN3 H49 H4  H 0 1 N N N N N N 61.946 -7.277  73.537 -5.113 1.602  -2.068 H49 YN3 42 
YN3 H48 H5  H 0 1 N N N N N N 61.367 -7.054  75.223 -5.799 -0.034 -1.921 H48 YN3 43 
YN3 H7  H6  H 0 1 N N N N N N 59.105 -7.351  73.494 -5.902 0.276  0.565  H7  YN3 44 
YN3 H51 H7  H 0 1 N N N N N N 61.543 -11.297 71.576 -1.235 -0.436 0.937  H51 YN3 45 
YN3 H52 H8  H 0 1 N N N N N N 61.879 -9.822  70.608 -1.179 -0.528 -0.843 H52 YN3 46 
YN3 H54 H9  H 0 1 N N N N N N 65.463 -13.378 67.656 6.085  -2.094 0.363  H54 YN3 47 
YN3 H57 H10 H 0 1 N N N N N N 72.051 -13.332 69.045 9.341  3.978  -0.750 H57 YN3 48 
YN3 H73 H11 H 0 1 N N N N N N 72.456 -11.609 68.738 9.932  3.212  0.743  H73 YN3 49 
YN3 H58 H12 H 0 1 N N N N N N 73.704 -13.104 67.250 11.706 3.273  -0.989 H58 YN3 50 
YN3 H59 H13 H 0 1 N N N N N N 72.163 -13.789 66.632 11.245 1.597  -0.606 H59 YN3 51 
YN3 H1  H14 H 0 1 N N N N N N 72.567 -12.066 66.325 10.653 2.364  -2.099 H1  YN3 52 
YN3 H60 H15 H 0 1 N N N N N N 68.361 -11.506 71.166 4.780  2.663  0.092  H60 YN3 53 
YN3 H61 H16 H 0 1 N N N N N N 65.925 -11.366 71.394 3.045  0.924  0.108  H61 YN3 54 
YN3 H66 H17 H 0 1 N N N N N N 57.234 -11.186 71.255 -2.602 -3.265 2.294  H66 YN3 55 
YN3 H67 H18 H 0 1 N N N N N N 57.316 -12.247 69.808 -4.093 -3.600 1.382  H67 YN3 56 
YN3 H65 H19 H 0 1 N N N N N N 58.462 -12.493 71.169 -2.814 -4.834 1.479  H65 YN3 57 
YN3 H68 H20 H 0 1 N N N N N N 60.513 -10.405 74.934 -6.881 2.128  1.654  H68 YN3 58 
YN3 H69 H21 H 0 1 N N N N N N 59.732 -11.379 77.042 -6.638 4.387  2.604  H69 YN3 59 
YN3 H70 H22 H 0 1 N N N N N N 58.229 -10.096 78.511 -4.685 5.766  2.016  H70 YN3 60 
YN3 H71 H23 H 0 1 N N N N N N 57.513 -7.829  77.860 -2.974 4.886  0.479  H71 YN3 61 
YN3 H56 H24 H 0 1 N N N N N N 70.172 -12.976 69.970 7.215  3.112  0.619  H56 YN3 62 
YN3 H55 H25 H 0 1 N N N N N N 67.900 -13.515 67.430 7.813  -0.348 0.331  H55 YN3 63 
YN3 H53 H26 H 0 1 N N N N N N 63.702 -12.716 67.806 1.855  -0.469 0.144  H53 YN3 64 
YN3 H31 H27 H 0 1 N N N N N N 59.054 -12.510 67.322 -0.060 -5.291 0.337  H31 YN3 65 
YN3 H50 H28 H 0 1 N N N N N N 61.257 -9.254  72.827 -3.096 0.723  -0.146 H50 YN3 66 
YN3 H45 H30 H 0 1 N N N N N N 61.079 -4.850  75.822 -8.526 2.427  -2.709 H45 YN3 67 
YN3 H46 H31 H 0 1 N N N N N N 62.411 -4.549  74.655 -6.826 2.779  -3.101 H46 YN3 68 
YN3 H47 H32 H 0 1 N N N N N N 60.908 -3.569  74.574 -7.511 1.178  -3.470 H47 YN3 69 
YN3 H72 H33 H 0 1 N N N N N N 58.296 -6.857  75.751 -3.213 2.624  -0.464 H72 YN3 70 
YN3 H64 H34 H 0 1 N N N N N N 57.528 -9.109  69.821 -2.735 -4.968 -1.015 H64 YN3 71 
YN3 H62 H35 H 0 1 N N N N N N 58.961 -8.982  68.745 -4.013 -3.735 -1.131 H62 YN3 72 
YN3 H63 H36 H 0 1 N N N N N N 57.621 -10.103 68.328 -2.466 -3.496 -1.978 H63 YN3 73 
# 
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 
YN3 C26 C25 SING N N 1  
YN3 O24 C23 DOUB N N 2  
YN3 N29 N30 SING Y N 3  
YN3 N29 C14 DOUB Y N 4  
YN3 N30 C32 SING Y N 5  
YN3 C23 C25 SING N N 6  
YN3 C23 N22 SING N N 7  
YN3 C20 C19 DOUB Y N 8  
YN3 C20 C21 SING Y N 9  
YN3 C19 C18 SING Y N 10 
YN3 C14 N15 SING N N 11 
YN3 C14 C13 SING Y N 12 
YN3 N15 C16 SING N N 13 
YN3 C32 C13 DOUB Y N 14 
YN3 C32 C33 SING N N 15 
YN3 C34 C33 SING N N 16 
YN3 N22 C21 SING N N 17 
YN3 C21 C27 DOUB Y N 18 
YN3 C13 C12 SING N N 19 
YN3 C18 C16 SING N N 20 
YN3 C18 C28 DOUB Y N 21 
YN3 C16 O17 DOUB N N 22 
YN3 C33 C35 SING N N 23 
YN3 C33 N11 SING N N 24 
YN3 C27 C28 SING Y N 25 
YN3 C12 N11 SING N N 26 
YN3 N11 C9  SING N N 27 
YN3 C9  O10 DOUB N N 28 
YN3 C9  N8  SING N N 29 
YN3 C1  N2  SING N N 30 
YN3 N8  C6  SING N N 31 
YN3 N2  C5  SING N N 32 
YN3 N2  C4  SING N N 33 
YN3 C6  C5  SING N N 34 
YN3 C6  C36 SING N N 35 
YN3 C36 C37 DOUB Y N 36 
YN3 C36 C41 SING Y N 37 
YN3 C37 C38 SING Y N 38 
YN3 C41 C40 DOUB Y N 39 
YN3 C38 C39 DOUB Y N 40 
YN3 C40 C39 SING Y N 41 
YN3 C1  H42 SING N N 42 
YN3 C1  H43 SING N N 43 
YN3 C1  H44 SING N N 44 
YN3 C5  H49 SING N N 45 
YN3 C5  H48 SING N N 46 
YN3 C6  H7  SING N N 47 
YN3 C12 H51 SING N N 48 
YN3 C12 H52 SING N N 49 
YN3 C19 H54 SING N N 50 
YN3 C25 H57 SING N N 51 
YN3 C25 H73 SING N N 52 
YN3 C26 H58 SING N N 53 
YN3 C26 H59 SING N N 54 
YN3 C26 H1  SING N N 55 
YN3 C27 H60 SING N N 56 
YN3 C28 H61 SING N N 57 
YN3 C35 H66 SING N N 58 
YN3 C35 H67 SING N N 59 
YN3 C35 H65 SING N N 60 
YN3 C37 H68 SING N N 61 
YN3 C38 H69 SING N N 62 
YN3 C39 H70 SING N N 63 
YN3 C40 H71 SING N N 64 
YN3 N22 H56 SING N N 65 
YN3 C20 H55 SING N N 66 
YN3 N15 H53 SING N N 67 
YN3 N30 H31 SING N N 68 
YN3 N8  H50 SING N N 69 
YN3 C4  H45 SING N N 70 
YN3 C4  H46 SING N N 71 
YN3 C4  H47 SING N N 72 
YN3 C41 H72 SING N N 73 
YN3 C34 H64 SING N N 74 
YN3 C34 H62 SING N N 75 
YN3 C34 H63 SING N N 76 
# 
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 
YN3 InChI            InChI                1.06  "InChI=1S/C28H35N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h7-15,22H,6,16-17H2,1-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1" 
YN3 InChIKey         InChI                1.06  VWSDWOYFAZHKHK-JOCHJYFZSA-N                                                                                                                                                                                         
YN3 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c4ccccc4)C3(C)C"                                                                                                                                          
YN3 SMILES           CACTVS               3.385 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)C)c4ccccc4)C3(C)C"                                                                                                                                           
YN3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)N[C@H](CN(C)C)c4ccccc4)(C)C"                                                                                                                                      
YN3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)NC(CN(C)C)c4ccccc4)(C)C"                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           YN3 
_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        "~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YN3 "Create component" 2023-12-06 PDBE 
YN3 "Initial release"  2024-05-29 RCSB 
# 
