data_V7I
# 
_chem_comp.id                                    V7I 
_chem_comp.name                                  "1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-11 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        380.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V7I 
_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        8TU5 
_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 
V7I N1  N1  N 0 1 Y N N N N N 19.738 6.344  -3.795 -3.481 -3.540 0.120  N1  V7I 1  
V7I N3  N2  N 0 1 Y N N N N N 19.439 7.114  0.639  -1.508 0.197  -0.408 N3  V7I 2  
V7I C4  C1  C 0 1 Y N N N N N 18.855 6.032  -2.818 -2.649 -2.513 -0.149 C4  V7I 3  
V7I C5  C2  C 0 1 N N N N N N 19.718 5.933  -5.196 -3.200 -4.958 -0.117 C5  V7I 4  
V7I C6  C3  C 0 1 Y N N N N N 20.458 7.325  -2.052 -4.548 -1.716 0.726  C6  V7I 5  
V7I C7  C4  C 0 1 Y N N N N N 18.950 7.118  1.897  -0.994 1.403  -0.526 C7  V7I 6  
V7I C8  C5  C 0 1 N N S N N N 20.934 8.282  2.822  0.989  0.378  -1.337 C8  V7I 7  
V7I C10 C6  C 0 1 N N R N N N 21.221 9.265  3.992  1.344  -0.448 -0.095 C10 V7I 8  
V7I C13 C7  C 0 1 N N N N N N 21.576 13.993 3.261  5.964  -0.358 1.410  C13 V7I 9  
V7I C15 C8  C 0 1 N N N N N N 20.707 11.505 4.560  3.015  -0.172 1.607  C15 V7I 10 
V7I C17 C9  C 0 1 N N N N N N 20.963 9.513  1.895  2.493  0.623  -1.528 C17 V7I 11 
V7I C20 C10 C 0 1 Y N N N N N 16.879 6.474  3.315  -1.499 3.891  -0.105 C20 V7I 12 
V7I C1  C11 C 0 1 Y N N N N N 17.411 6.097  -0.129 -3.495 1.067  0.510  C1  V7I 13 
V7I C11 C12 C 0 1 N N R N N N 21.893 10.184 2.934  2.744  -0.663 -0.721 C11 V7I 14 
V7I C12 C13 C 0 1 N N N N N N 22.044 12.649 2.774  5.068  -0.572 0.218  C12 V7I 15 
V7I C14 C14 C 0 1 N N N N N N 21.086 14.901 2.149  7.425  -0.520 0.985  C14 V7I 16 
V7I C16 C15 C 0 1 N N N N N N 20.072 10.129 4.498  1.655  0.414  1.154  C16 V7I 17 
V7I C18 C16 C 0 1 Y N N N N N 17.667 6.615  2.163  -1.744 2.526  -0.114 C18 V7I 18 
V7I C19 C17 C 0 1 Y N N N N N 15.692 5.887  2.888  -2.618 4.515  0.423  C19 V7I 19 
V7I C2  C18 C 0 1 Y N N N N N 18.689 6.616  -0.363 -2.739 0.015  0.101  C2  V7I 20 
V7I C3  C19 C 0 1 Y N N N N N 19.287 6.647  -1.659 -3.283 -1.362 0.217  C3  V7I 21 
V7I C9  C20 C 0 1 N N N N N N 22.029 7.291  2.566  0.358  -0.448 -2.460 C9  V7I 22 
V7I N2  N3  N 0 1 Y N N N N N 20.743 7.151  -3.333 -4.657 -3.017 0.671  N2  V7I 23 
V7I N4  N4  N 0 1 N N N N N N 21.572 11.538 3.369  3.730  -0.478 0.355  N4  V7I 24 
V7I N5  N5  N 0 1 Y N N N N N 16.913 6.110  1.152  -3.001 2.340  0.406  N5  V7I 25 
V7I N6  N6  N 0 1 Y N N N N N 15.697 5.658  1.572  -3.514 3.600  0.728  N6  V7I 26 
V7I O1  O1  O 0 1 N N N N N N 19.655 7.617  2.939  0.250  1.565  -1.041 O1  V7I 27 
V7I O2  O2  O 0 1 N N N N N N 22.866 12.562 1.868  5.550  -0.829 -0.865 O2  V7I 28 
V7I H2  H1  H 0 1 N N N N N N 17.975 5.416  -2.925 -1.660 -2.588 -0.576 H2  V7I 29 
V7I H3  H2  H 0 1 N N N N N N 20.583 6.367  -5.718 -3.536 -5.233 -1.117 H3  V7I 30 
V7I H5  H3  H 0 1 N N N N N N 19.765 4.836  -5.257 -2.128 -5.135 -0.033 H5  V7I 31 
V7I H4  H4  H 0 1 N N N N N N 18.790 6.287  -5.668 -3.727 -5.561 0.622  H4  V7I 32 
V7I H6  H5  H 0 1 N N N N N N 21.058 7.922  -1.381 -5.295 -1.033 1.101  H6  V7I 33 
V7I H10 H6  H 0 1 N N N N N N 21.899 8.878  4.767  0.739  -1.337 0.083  H10 V7I 34 
V7I H13 H7  H 0 1 N N N N N N 20.752 13.838 3.973  5.810  0.647  1.805  H13 V7I 35 
V7I H12 H8  H 0 1 N N N N N N 22.414 14.489 3.772  5.726  -1.091 2.180  H12 V7I 36 
V7I H17 H9  H 0 1 N N N N N N 21.299 11.624 5.479  3.569  0.562  2.191  H17 V7I 37 
V7I H18 H10 H 0 1 N N N N N N 19.942 12.294 4.512  2.862  -1.081 2.189  H18 V7I 38 
V7I H22 H11 H 0 1 N N N N N N 19.991 10.010 1.760  2.816  0.555  -2.567 H22 V7I 39 
V7I H21 H12 H 0 1 N N N N N N 21.424 9.337  0.912  2.853  1.525  -1.033 H21 V7I 40 
V7I H24 H13 H 0 1 N N N N N N 17.139 6.761  4.323  -0.599 4.380  -0.447 H24 V7I 41 
V7I H1  H14 H 0 1 N N N N N N 16.825 5.693  -0.942 -4.482 0.901  0.915  H1  V7I 42 
V7I H11 H15 H 0 1 N N N N N N 22.962 9.976  2.778  2.872  -1.577 -1.302 H11 V7I 43 
V7I H16 H16 H 0 1 N Y N N N N 20.761 15.861 2.576  8.074  -0.364 1.848  H16 V7I 44 
V7I H15 H17 H 0 1 N N N N N N 21.902 15.076 1.432  7.580  -1.524 0.591  H15 V7I 45 
V7I H14 H18 H 0 1 N N N N N N 20.240 14.424 1.633  7.663  0.214  0.215  H14 V7I 46 
V7I H19 H19 H 0 1 N N N N N N 19.734 9.801  5.492  1.752  1.466  0.888  H19 V7I 47 
V7I H20 H20 H 0 1 N N N N N N 19.223 10.113 3.799  0.894  0.276  1.923  H20 V7I 48 
V7I H23 H21 H 0 1 N N N N N N 14.867 5.646  3.541  -2.737 5.579  0.562  H23 V7I 49 
V7I H8  H22 H 0 1 N N N N N N 22.990 7.819  2.481  -0.605 -0.836 -2.128 H8  V7I 50 
V7I H9  H23 H 0 1 N N N N N N 22.077 6.575  3.399  0.213  0.183  -3.337 H9  V7I 51 
V7I H7  H24 H 0 1 N N N N N N 21.823 6.751  1.630  1.016  -1.278 -2.714 H7  V7I 52 
# 
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 
V7I C1  C2  DOUB Y N 1  
V7I C2  C3  SING N N 2  
V7I C3  C4  DOUB Y N 3  
V7I C4  N1  SING Y N 4  
V7I N1  C5  SING N N 5  
V7I N1  N2  SING Y N 6  
V7I N2  C6  DOUB Y N 7  
V7I C2  N3  SING Y N 8  
V7I N3  C7  DOUB Y N 9  
V7I C7  O1  SING N N 10 
V7I O1  C8  SING N N 11 
V7I C8  C9  SING N N 12 
V7I C8  C10 SING N N 13 
V7I C10 C11 SING N N 14 
V7I C11 N4  SING N N 15 
V7I N4  C12 SING N N 16 
V7I C12 C13 SING N N 17 
V7I C13 C14 SING N N 18 
V7I C12 O2  DOUB N N 19 
V7I N4  C15 SING N N 20 
V7I C15 C16 SING N N 21 
V7I C11 C17 SING N N 22 
V7I C7  C18 SING Y N 23 
V7I C18 N5  SING Y N 24 
V7I N5  N6  SING Y N 25 
V7I N6  C19 DOUB Y N 26 
V7I C19 C20 SING Y N 27 
V7I C1  N5  SING Y N 28 
V7I C3  C6  SING Y N 29 
V7I C8  C17 SING N N 30 
V7I C10 C16 SING N N 31 
V7I C18 C20 DOUB Y N 32 
V7I C4  H2  SING N N 33 
V7I C5  H3  SING N N 34 
V7I C5  H5  SING N N 35 
V7I C5  H4  SING N N 36 
V7I C6  H6  SING N N 37 
V7I C10 H10 SING N N 38 
V7I C13 H13 SING N N 39 
V7I C13 H12 SING N N 40 
V7I C15 H17 SING N N 41 
V7I C15 H18 SING N N 42 
V7I C17 H22 SING N N 43 
V7I C17 H21 SING N N 44 
V7I C20 H24 SING N N 45 
V7I C1  H1  SING N N 46 
V7I C11 H11 SING N N 47 
V7I C14 H16 SING N N 48 
V7I C14 H15 SING N N 49 
V7I C14 H14 SING N N 50 
V7I C16 H19 SING N N 51 
V7I C16 H20 SING N N 52 
V7I C19 H23 SING N N 53 
V7I C9  H8  SING N N 54 
V7I C9  H9  SING N N 55 
V7I C9  H7  SING N N 56 
# 
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 
V7I SMILES           ACDLabs              12.01 "CCC(=O)N1CCC2C1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1"                                                                                                                     
V7I InChI            InChI                1.06  "InChI=1S/C20H24N6O2/c1-4-18(27)25-8-6-14-17(25)9-20(14,2)28-19-16-5-7-21-26(16)12-15(23-19)13-10-22-24(3)11-13/h5,7,10-12,14,17H,4,6,8-9H2,1-3H3/t14?,17-,20-/m0/s1" 
V7I InChIKey         InChI                1.06  AJJZIJYLCBVMRU-DRWNPLCXSA-N                                                                                                                                           
V7I SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5"                                                                                                         
V7I SMILES           CACTVS               3.385 "CCC(=O)N1CC[CH]2[CH]1C[C]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5"                                                                                                             
V7I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3c4ccnn4cc(n3)c5cnn(c5)C"                                                                                                         
V7I SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC2C1CC2(C)Oc3c4ccnn4cc(n3)c5cnn(c5)C"                                                                                                                     
# 
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 
V7I "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one" 
V7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{R},5~{R},6~{S})-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V7I "Create component" 2023-09-11 RCSB 
V7I "Initial release"  2024-06-26 RCSB 
# 
