data_V52
# 
_chem_comp.id                                    V52 
_chem_comp.name                                  "1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 Cl N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-04-14 
_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                        462.931 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V52 
_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        7O83 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
V52 C1  C1  C  0 1 N N N N N N -5.516  -6.590  -5.691  -7.355 0.293  -0.133 C1  V52 1  
V52 C2  C2  C  0 1 N N N N N N -6.946  -7.009  -6.009  -6.199 -0.609 -0.483 C2  V52 2  
V52 C3  C3  C  0 1 N N N N N N -6.450  -6.764  -8.464  -4.659 1.120  0.325  C3  V52 3  
V52 C7  C4  C  0 1 Y N N N N N -9.135  -9.132  -13.213 0.358  1.592  -0.692 C7  V52 4  
V52 C8  C5  C  0 1 Y N N N N N -9.799  -10.150 -13.920 1.752  1.508  -0.661 C8  V52 5  
V52 C9  C6  C  0 1 Y N N N N N -10.279 -11.291 -13.335 2.358  0.471  0.036  C9  V52 6  
V52 C10 C7  C  0 1 Y N N N N N -10.195 -11.407 -11.942 1.587  -0.532 0.642  C10 V52 7  
V52 C11 C8  C  0 1 Y N N N N N -9.567  -10.450 -11.187 0.208  -0.474 0.603  C11 V52 8  
V52 C12 C9  C  0 1 N N N N N N -9.764  -9.533  -8.977  -1.620 -1.945 0.270  C12 V52 9  
V52 C13 C10 C  0 1 N N S N N N -8.492  -8.790  -8.710  -2.879 -1.161 0.635  C13 V52 10 
V52 C14 C11 C  0 1 N N N N N N -8.632  -7.576  -7.815  -3.792 -1.065 -0.593 C14 V52 11 
V52 C15 C12 C  0 1 Y N N N N N -10.687 -12.425 -14.208 3.833  0.424  0.142  C15 V52 12 
V52 C16 C13 C  0 1 Y N N N N N -12.049 -12.726 -14.400 4.486  1.043  1.190  C16 V52 13 
V52 C19 C14 C  0 1 Y N N N N N -10.135 -14.283 -15.669 6.095  -0.299 -0.703 C19 V52 14 
V52 C20 C15 C  0 1 Y N N N N N -9.716  -13.214 -14.858 4.632  -0.285 -0.859 C20 V52 15 
V52 C21 C16 C  0 1 Y N N N N N -8.309  -13.193 -15.000 4.352  -1.002 -2.002 C21 V52 16 
V52 C22 C17 C  0 1 N N N N N N -13.124 -11.934 -13.705 3.680  1.773  2.233  C22 V52 17 
V52 CL  CL1 CL 0 0 N N N N N N -10.774 -12.835 -11.141 2.372  -1.855 1.446  CL  V52 18 
V52 C6  C18 C  0 1 Y N N N N N -8.956  -9.303  -11.806 -0.409 0.645  0.034  C6  V52 19 
V52 O1  O1  O  0 1 N N N N N N -9.628  -10.678 -9.836  -0.514 -1.524 1.071  O1  V52 20 
V52 N1  N1  N  0 1 N N N N N N -7.734  -8.302  -9.869  -2.530 0.184  1.093  N1  V52 21 
V52 C4  C19 C  0 1 N N N N N N -6.384  -7.861  -9.498  -3.717 0.936  1.520  C4  V52 22 
V52 N   N2  N  0 1 N N N N N N -7.317  -7.156  -7.319  -4.934 -0.201 -0.259 N   V52 23 
V52 O   O2  O  0 1 N N N N N N -7.744  -7.138  -5.069  -6.408 -1.702 -0.966 O   V52 24 
V52 C   C20 C  0 1 N N N N N N -5.383  -5.312  -4.809  -8.670 -0.404 -0.484 C   V52 25 
V52 N4  N3  N  0 1 Y N N N N N -8.784  -7.994  -13.899 -0.290 2.537  -1.390 N4  V52 26 
V52 C23 C21 C  0 1 Y N N N N N -8.259  -7.043  -13.169 -1.597 2.638  -1.321 C23 V52 27 
V52 N5  N4  N  0 1 Y N N N N N -7.949  -7.063  -11.866 -2.340 1.853  -0.555 N5  V52 28 
V52 C5  C22 C  0 1 Y N N N N N -8.259  -8.193  -11.206 -1.796 0.887  0.168  C5  V52 29 
V52 N2  N5  N  0 1 Y N N N N N -7.895  -14.128 -15.834 5.514  -1.426 -2.518 N2  V52 30 
V52 N3  N6  N  0 1 Y N N N N N -9.013  -14.793 -16.236 6.578  -0.993 -1.718 N3  V52 31 
V52 C18 C23 C  0 1 Y N N N N N -11.469 -14.614 -15.829 6.663  0.370  0.402  C18 V52 32 
V52 C17 C24 C  0 1 Y N N N N N -12.409 -13.824 -15.199 5.873  1.007  1.302  C17 V52 33 
V52 H1  H1  H  0 1 N N N N N N -5.027  -7.421  -5.162  -7.334 0.513  0.935  H1  V52 34 
V52 H2  H2  H  0 1 N N N N N N -4.996  -6.403  -6.642  -7.274 1.222  -0.697 H2  V52 35 
V52 H3  H3  H  0 1 N N N N N N -5.435  -6.560  -8.092  -5.592 1.574  0.660  H3  V52 36 
V52 H4  H4  H  0 1 N N N N N N -6.860  -5.856  -8.930  -4.188 1.760  -0.421 H4  V52 37 
V52 H5  H5  H  0 1 N N N N N N -9.938  -10.025 -14.984 2.353  2.242  -1.176 H5  V52 38 
V52 H6  H6  H  0 1 N N N N N N -10.474 -8.836  -9.446  -1.798 -3.008 0.434  H6  V52 39 
V52 H7  H7  H  0 1 N N N N N N -10.168 -9.875  -8.013  -1.385 -1.779 -0.782 H7  V52 40 
V52 H8  H8  H  0 1 N N N N N N -7.833  -9.489  -8.175  -3.407 -1.679 1.436  H8  V52 41 
V52 H9  H9  H  0 1 N N N N N N -9.084  -6.753  -8.388  -3.239 -0.635 -1.428 H9  V52 42 
V52 H10 H10 H  0 1 N N N N N N -9.279  -7.827  -6.961  -4.151 -2.059 -0.861 H10 V52 43 
V52 H11 H11 H  0 1 N N N N N N -7.656  -12.500 -14.490 3.369  -1.188 -2.410 H11 V52 44 
V52 H12 H12 H  0 1 N N N N N N -13.333 -12.382 -12.722 3.418  1.085  3.037  H12 V52 45 
V52 H13 H13 H  0 1 N N N N N N -12.786 -10.896 -13.571 4.269  2.597  2.637  H13 V52 46 
V52 H14 H14 H  0 1 N N N N N N -14.040 -11.945 -14.315 2.769  2.165  1.780  H14 V52 47 
V52 H15 H15 H  0 1 N N N N N N -5.826  -8.714  -9.085  -3.413 1.913  1.897  H15 V52 48 
V52 H16 H16 H  0 1 N N N N N N -5.868  -7.484  -10.393 -4.232 0.387  2.308  H16 V52 49 
V52 H17 H17 H  0 1 N N N N N N -4.319  -5.094  -4.637  -8.692 -0.624 -1.551 H17 V52 50 
V52 H18 H18 H  0 1 N N N N N N -5.853  -4.461  -5.324  -8.751 -1.334 0.080  H18 V52 51 
V52 H19 H19 H  0 1 N N N N N N -5.884  -5.479  -3.844  -9.506 0.248  -0.230 H19 V52 52 
V52 H20 H20 H  0 1 N N N N N N -8.047  -6.119  -13.686 -2.089 3.394  -1.916 H20 V52 53 
V52 H21 H21 H  0 1 N N N N N N -6.952  -14.311 -16.114 5.605  -1.956 -3.326 H21 V52 54 
V52 H22 H22 H  0 1 N N N N N N -11.765 -15.463 -16.427 7.734  0.371  0.535  H22 V52 55 
V52 H23 H23 H  0 1 N N N N N N -13.456 -14.058 -15.324 6.339  1.510  2.136  H23 V52 56 
# 
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 
V52 N3  N2  SING Y N 1  
V52 N3  C19 DOUB Y N 2  
V52 N2  C21 SING Y N 3  
V52 C18 C19 SING Y N 4  
V52 C18 C17 DOUB Y N 5  
V52 C19 C20 SING Y N 6  
V52 C17 C16 SING Y N 7  
V52 C21 C20 DOUB Y N 8  
V52 C20 C15 SING Y N 9  
V52 C16 C15 DOUB Y N 10 
V52 C16 C22 SING N N 11 
V52 C15 C9  SING N N 12 
V52 C8  C9  DOUB Y N 13 
V52 C8  C7  SING Y N 14 
V52 N4  C7  DOUB Y N 15 
V52 N4  C23 SING Y N 16 
V52 C9  C10 SING Y N 17 
V52 C7  C6  SING Y N 18 
V52 C23 N5  DOUB Y N 19 
V52 C10 C11 DOUB Y N 20 
V52 C10 CL  SING N N 21 
V52 N5  C5  SING Y N 22 
V52 C6  C5  DOUB Y N 23 
V52 C6  C11 SING Y N 24 
V52 C5  N1  SING N N 25 
V52 C11 O1  SING N N 26 
V52 N1  C4  SING N N 27 
V52 N1  C13 SING N N 28 
V52 O1  C12 SING N N 29 
V52 C4  C3  SING N N 30 
V52 C12 C13 SING N N 31 
V52 C13 C14 SING N N 32 
V52 C3  N   SING N N 33 
V52 C14 N   SING N N 34 
V52 N   C2  SING N N 35 
V52 C2  C1  SING N N 36 
V52 C2  O   DOUB N N 37 
V52 C1  C   SING N N 38 
V52 C1  H1  SING N N 39 
V52 C1  H2  SING N N 40 
V52 C3  H3  SING N N 41 
V52 C3  H4  SING N N 42 
V52 C8  H5  SING N N 43 
V52 C12 H6  SING N N 44 
V52 C12 H7  SING N N 45 
V52 C13 H8  SING N N 46 
V52 C14 H9  SING N N 47 
V52 C14 H10 SING N N 48 
V52 C21 H11 SING N N 49 
V52 C22 H12 SING N N 50 
V52 C22 H13 SING N N 51 
V52 C22 H14 SING N N 52 
V52 C4  H15 SING N N 53 
V52 C4  H16 SING N N 54 
V52 C   H17 SING N N 55 
V52 C   H18 SING N N 56 
V52 C   H19 SING N N 57 
V52 C23 H20 SING N N 58 
V52 N2  H21 SING N N 59 
V52 C18 H22 SING N N 60 
V52 C17 H23 SING N N 61 
# 
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 
V52 InChI            InChI                1.03  "InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1" 
V52 InChIKey         InChI                1.03  PWTZCWDPTMAUQB-AWEZNQCLSA-N                                                                                                                                                                   
V52 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1"                                                                                                                            
V52 SMILES           CACTVS               3.385 "CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1"                                                                                                                             
V52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN2c3c4c(cc(c(c4OC[C@@H]2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3"                                                                                                                           
V52 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN2c3c4c(cc(c(c4OCC2C1)Cl)c5c(ccc6c5c[nH]n6)C)ncn3"                                                                                                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V52 "Create component" 2021-04-14 PDBE 
V52 "Initial release"  2022-04-20 RCSB 
V52 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V52 
_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               C 
_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      ? 
# 
