data_V72
# 
_chem_comp.id                                    V72 
_chem_comp.name                                  "N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 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                    2024-09-27 
_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                        368.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V72 
_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        8TU4 
_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 
V72 N1  N1  N 0 1 Y N N N N N 19.610 5.811  -0.140 -1.058 -2.782 0.104  N1  V72 1  
V72 N3  N2  N 0 1 Y N N N N N 22.068 6.927  -0.487 -1.166 -0.069 0.440  N3  V72 2  
V72 C4  C1  C 0 1 Y N N N N N 21.565 6.865  0.750  -0.039 -0.691 0.712  C4  V72 3  
V72 C5  C2  C 0 1 Y N N N N N 21.376 6.449  -1.545 -2.243 -0.744 0.003  C5  V72 4  
V72 C6  C3  C 0 1 Y N N N N N 20.107 5.918  -1.407 -2.207 -2.091 -0.171 C6  V72 5  
V72 C7  C4  C 0 1 Y N N N N N 22.019 6.619  -2.847 -3.497 -0.004 -0.292 C7  V72 6  
V72 C8  C5  C 0 1 Y N N N N N 21.545 6.337  -4.132 -3.688 1.341  -0.165 C8  V72 7  
V72 C10 C6  C 0 1 N N N N N N 22.508 6.652  -6.459 -5.587 2.931  -0.547 C10 V72 8  
V72 C13 C7  C 0 1 N N N N N N 24.029 10.147 1.852  2.229  2.238  -0.170 C13 V72 9  
V72 C15 C8  C 0 1 N N N N N N 22.863 11.735 3.346  2.079  0.149  -1.602 C15 V72 10 
V72 C17 C9  C 0 1 N N N N N N 23.887 13.926 1.878  4.859  -0.305 -1.296 C17 V72 11 
V72 C1  C10 C 0 1 Y N N N N N 18.316 5.499  1.540  0.547  -4.267 0.408  C1  V72 12 
V72 C11 C11 C 0 1 N N N N N N 23.339 8.164  1.635  0.890  1.425  1.256  C11 V72 13 
V72 C12 C12 C 0 1 N N N N N N 23.620 9.061  2.860  0.697  2.126  -0.099 C12 V72 14 
V72 C14 C13 C 0 1 N N N N N N 23.067 9.485  0.858  2.226  2.178  1.366  C14 V72 15 
V72 C16 C14 C 0 1 N N N N N N 24.284 12.529 1.491  4.197  0.882  -0.646 C16 V72 16 
V72 C18 C15 C 0 1 N N N N N N 23.519 14.739 0.661  6.353  -0.300 -0.965 C18 V72 17 
V72 C19 C16 C 0 1 N N N N N N 24.543 7.393  1.138  -0.137 1.840  2.312  C19 V72 18 
V72 C2  C17 C 0 1 Y N N N N N 19.482 6.066  2.037  1.054  -3.021 0.739  C2  V72 19 
V72 C3  C18 C 0 1 Y N N N N N 20.302 6.288  0.956  0.044  -2.092 0.546  C3  V72 20 
V72 C9  C19 C 0 1 Y N N N N N 23.260 7.254  -3.078 -4.702 -0.563 -0.760 C9  V72 21 
V72 N2  N3  N 0 1 Y N N N N N 18.383 5.345  0.222  -0.707 -4.133 0.030  N2  V72 22 
V72 N4  N4  N 0 1 Y N N N N N 22.507 6.736  -5.000 -4.958 1.608  -0.532 N4  V72 23 
V72 N5  N5  N 0 1 Y N N N N N 23.576 7.308  -4.360 -5.570 0.404  -0.900 N5  V72 24 
V72 N6  N6  N 0 1 N N N N N N 23.728 11.521 2.200  2.873  1.084  -0.802 N6  V72 25 
V72 O1  O1  O 0 1 N N N N N N 22.219 7.321  1.832  1.036  0.008  1.151  O1  V72 26 
V72 O2  O2  O 0 1 N N N N N N 25.057 12.328 0.559  4.854  1.656  0.016  O2  V72 27 
V72 H3  H1  H 0 1 N N N N N N 19.533 5.601  -2.265 -3.082 -2.615 -0.525 H3  V72 28 
V72 H4  H2  H 0 1 N N N N N N 20.596 5.888  -4.384 -2.956 2.060  0.170  H4  V72 29 
V72 H6  H3  H 0 1 N N N N N N 23.436 7.094  -6.852 -5.433 3.395  -1.521 H6  V72 30 
V72 H8  H4  H 0 1 N N N N N N 22.446 5.597  -6.765 -6.655 2.828  -0.358 H8  V72 31 
V72 H7  H5  H 0 1 N N N N N N 21.643 7.202  -6.858 -5.139 3.555  0.227  H7  V72 32 
V72 H11 H6  H 0 1 N N N N N N 25.074 10.016 1.536  2.580  3.190  -0.569 H11 V72 33 
V72 H14 H7  H 0 1 N N N N N N 22.717 12.814 3.499  2.060  0.483  -2.640 H14 V72 34 
V72 H15 H8  H 0 1 N N N N N N 21.890 11.255 3.165  2.524  -0.844 -1.549 H15 V72 35 
V72 H16 H9  H 0 1 N N N N N N 23.327 11.297 4.242  1.061  0.112  -1.214 H16 V72 36 
V72 H18 H10 H 0 1 N N N N N N 23.021 13.880 2.555  4.407  -1.223 -0.922 H18 V72 37 
V72 H17 H11 H 0 1 N N N N N N 24.730 14.410 2.393  4.727  -0.249 -2.377 H17 V72 38 
V72 H1  H12 H 0 1 N N N N N N 17.466 5.220  2.145  1.091  -5.199 0.454  H1  V72 39 
V72 H10 H13 H 0 1 N N N N N N 22.736 9.304  3.468  0.192  3.089  -0.025 H10 V72 40 
V72 H9  H14 H 0 1 N N N N N N 24.431 8.709  3.515  0.270  1.482  -0.868 H9  V72 41 
V72 H13 H15 H 0 1 N N N N N N 22.029 9.846  0.906  3.034  1.575  1.781  H13 V72 42 
V72 H12 H16 H 0 1 N N N N N N 23.407 9.486  -0.188 2.139  3.155  1.842  H12 V72 43 
V72 H21 H17 H 0 1 N Y N N N N 23.233 15.755 0.971  6.805  0.618  -1.339 H21 V72 44 
V72 H20 H18 H 0 1 N N N N N N 24.382 14.792 -0.019 6.486  -0.356 0.116  H20 V72 45 
V72 H19 H19 H 0 1 N N N N N N 22.674 14.262 0.143  6.832  -1.159 -1.435 H19 V72 46 
V72 H23 H20 H 0 1 N N N N N N 25.389 8.083  0.998  -1.142 1.680  1.924  H23 V72 47 
V72 H24 H21 H 0 1 N N N N N N 24.815 6.624  1.875  0.005  1.241  3.211  H24 V72 48 
V72 H22 H22 H 0 1 N N N N N N 24.300 6.912  0.179  -0.004 2.895  2.553  H22 V72 49 
V72 H2  H23 H 0 1 N N N N N N 19.702 6.289  3.071  2.056  -2.812 1.085  H2  V72 50 
V72 H5  H24 H 0 1 N N N N N N 23.883 7.652  -2.291 -4.878 -1.608 -0.969 H5  V72 51 
# 
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 
V72 N1  N2  SING Y N 1  
V72 N2  C1  DOUB Y N 2  
V72 C1  C2  SING Y N 3  
V72 C2  C3  DOUB Y N 4  
V72 C3  C4  SING Y N 5  
V72 C4  N3  DOUB Y N 6  
V72 N3  C5  SING Y N 7  
V72 C5  C6  DOUB Y N 8  
V72 C5  C7  SING N N 9  
V72 C7  C8  DOUB Y N 10 
V72 C8  N4  SING Y N 11 
V72 N4  N5  SING Y N 12 
V72 N5  C9  DOUB Y N 13 
V72 N4  C10 SING N N 14 
V72 C4  O1  SING N N 15 
V72 O1  C11 SING N N 16 
V72 C11 C12 SING N N 17 
V72 C12 C13 SING N N 18 
V72 C13 C14 SING N N 19 
V72 C13 N6  SING N N 20 
V72 N6  C15 SING N N 21 
V72 N6  C16 SING N N 22 
V72 C16 O2  DOUB N N 23 
V72 C16 C17 SING N N 24 
V72 C17 C18 SING N N 25 
V72 C11 C19 SING N N 26 
V72 N1  C3  SING Y N 27 
V72 N1  C6  SING Y N 28 
V72 C7  C9  SING Y N 29 
V72 C11 C14 SING N N 30 
V72 C6  H3  SING N N 31 
V72 C8  H4  SING N N 32 
V72 C10 H6  SING N N 33 
V72 C10 H8  SING N N 34 
V72 C10 H7  SING N N 35 
V72 C13 H11 SING N N 36 
V72 C15 H14 SING N N 37 
V72 C15 H15 SING N N 38 
V72 C15 H16 SING N N 39 
V72 C17 H18 SING N N 40 
V72 C17 H17 SING N N 41 
V72 C1  H1  SING N N 42 
V72 C12 H10 SING N N 43 
V72 C12 H9  SING N N 44 
V72 C14 H13 SING N N 45 
V72 C14 H12 SING N N 46 
V72 C18 H21 SING N N 47 
V72 C18 H20 SING N N 48 
V72 C18 H19 SING N N 49 
V72 C19 H23 SING N N 50 
V72 C19 H24 SING N N 51 
V72 C19 H22 SING N N 52 
V72 C2  H2  SING N N 53 
V72 C9  H5  SING N N 54 
# 
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 
V72 SMILES           ACDLabs              12.01 "CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1"                                                                                               
V72 InChI            InChI                1.06  "InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19-" 
V72 InChIKey         InChI                1.06  MOIIQKULMWBCCK-QUWSVYMGSA-N                                                                                                                      
V72 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(C)[C@H]1C[C@](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4"                                                                                        
V72 SMILES           CACTVS               3.385 "CCC(=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4"                                                                                          
V72 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(C)C1CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C"                                                                                               
V72 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(C)C1CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)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 
V72 "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide" 
V72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-~{N}-[3-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-cyclobutyl]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 
V72 "Create component" 2023-09-11 RCSB 
V72 "Initial release"  2024-06-26 RCSB 
V72 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V72 
_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               C18 
_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      ? 
# 
