data_VU6
# 
_chem_comp.id                                    VU6 
_chem_comp.name                                  "(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N7 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-04 
_chem_comp.pdbx_modified_date                    2023-06-02 
_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                        461.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VU6 
_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        8ONV 
_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.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 
VU6 C4   C1  C 0 1 N N N 17.983 -2.194 4.739 3.264  0.892  2.149  C4   VU6 1  
VU6 N12  N1  N 0 1 Y N N 23.744 -0.003 5.754 -2.739 0.373  -0.183 N12  VU6 2  
VU6 C13  C2  C 0 1 Y N N 22.787 -1.532 7.324 -2.206 2.405  -1.235 C13  VU6 3  
VU6 C17  C3  C 0 1 Y N N 20.127 -0.150 6.645 0.246  -0.246 -0.056 C17  VU6 4  
VU6 C20  C4  C 0 1 N N N 17.393 -0.175 7.400 2.159  -1.669 1.390  C20  VU6 5  
VU6 C21  C5  C 0 1 Y N N 19.211 0.417  5.835 1.499  -0.317 -0.565 C21  VU6 6  
VU6 C22  C6  C 0 1 Y N N 16.886 0.078  4.965 3.878  -0.442 0.079  C22  VU6 7  
VU6 C24  C7  C 0 1 N N N 15.418 2.153  4.829 4.863  -1.562 -1.959 C24  VU6 8  
VU6 C26  C8  C 0 1 N N N 17.454 2.117  6.290 2.766  -2.425 -0.919 C26  VU6 9  
VU6 C28  C9  C 0 1 N N S 25.917 1.131  4.474 -6.254 0.563  0.544  C28  VU6 10 
VU6 C1   C10 C 0 1 Y N N 17.016 -1.209 4.378 4.178  0.541  1.104  C1   VU6 11 
VU6 C11  C11 C 0 1 Y N N 24.943 -0.488 6.132 -3.995 0.776  -0.076 C11  VU6 12 
VU6 C14  C12 C 0 1 Y N N 24.066 -1.940 7.636 -3.530 2.786  -1.103 C14  VU6 13 
VU6 C16  C13 C 0 1 Y N N 21.350 -0.036 5.932 -0.414 0.697  -0.869 C16  VU6 14 
VU6 C18  C14 C 0 1 N N N 19.763 -0.700 7.993 -0.250 -1.040 1.116  C18  VU6 15 
VU6 C19  C15 C 0 1 N N N 18.470 -0.066 8.474 0.724  -2.202 1.360  C19  VU6 16 
VU6 C2   C16 C 0 1 Y N N 16.096 -1.446 3.368 5.418  1.100  0.972  C2   VU6 17 
VU6 C23  C17 C 0 1 Y N N 15.876 0.790  4.397 4.887  -0.601 -0.786 C23  VU6 18 
VU6 C25  C18 C 0 1 N N N 15.970 2.462  6.218 3.414  -1.974 -2.231 C25  VU6 19 
VU6 C27  C19 C 0 1 N N S 17.740 0.605  6.109 2.572  -1.212 -0.011 C27  VU6 20 
VU6 C29  C20 C 0 1 N N N 26.789 0.874  3.267 -7.231 -0.356 1.281  C29  VU6 21 
VU6 C31  C21 C 0 1 N N N 28.227 -0.655 4.575 -5.945 -2.283 0.584  C31  VU6 22 
VU6 C32  C22 C 0 1 N N N 27.417 -0.403 5.824 -4.967 -1.364 -0.153 C32  VU6 23 
VU6 C33  C23 C 0 1 N N N 26.178 2.489  5.094 -6.741 0.781  -0.890 C33  VU6 24 
VU6 C9   C24 C 0 1 Y N N 22.674 -0.539 6.363 -1.823 1.153  -0.751 C9   VU6 25 
VU6 N10  N2  N 0 1 N N N 26.075 0.057  5.468 -4.923 -0.059 0.521  N10  VU6 26 
VU6 N15  N3  N 0 1 Y N N 25.165 -1.436 7.057 -4.387 1.960  -0.526 N15  VU6 27 
VU6 N30  N4  N 0 1 N N N 28.180 0.531  3.676 -7.276 -1.661 0.607  N30  VU6 28 
VU6 N5   N5  N 0 1 N N N 18.726 -3.015 5.031 2.539  1.170  2.978  N5   VU6 29 
VU6 N6   N6  N 0 1 N N N 15.933 -2.549 2.632 5.942  2.061  1.819  N6   VU6 30 
VU6 N7   N7  N 0 1 Y N N 21.179 0.558  4.776 0.476  1.091  -1.752 N7   VU6 31 
VU6 O8   O1  O 0 1 Y N N 19.778 0.861  4.701 1.542  0.532  -1.590 O8   VU6 32 
VU6 S3   S1  S 0 1 Y N N 15.070 -0.083 3.138 6.231  0.452  -0.376 S3   VU6 33 
VU6 H13  H1  H 0 1 N N N 21.920 -1.963 7.802 -1.486 3.060  -1.702 H13  VU6 34 
VU6 H20B H2  H 0 0 N N N 16.452 0.223  7.807 2.219  -0.826 2.079  H20B VU6 35 
VU6 H20A H3  H 0 0 N N N 17.262 -1.236 7.143 2.831  -2.459 1.726  H20A VU6 36 
VU6 H24A H4  H 0 0 N N N 15.783 2.905  4.114 5.275  -1.072 -2.841 H24A VU6 37 
VU6 H24B H5  H 0 0 N N N 14.319 2.178  4.858 5.456  -2.445 -1.721 H24B VU6 38 
VU6 H26B H6  H 0 0 N N N 17.838 2.430  7.272 1.798  -2.881 -1.128 H26B VU6 39 
VU6 H26A H7  H 0 0 N N N 17.980 2.669  5.497 3.411  -3.151 -0.424 H26A VU6 40 
VU6 H28  H8  H 0 1 N N N 24.872 1.123  4.132 -6.198 1.523  1.059  H28  VU6 41 
VU6 H14  H9  H 0 1 N N N 24.189 -2.706 8.387 -3.860 3.749  -1.466 H14  VU6 42 
VU6 H18A H10 H 0 0 N N N 19.630 -1.789 7.919 -0.291 -0.403 2.000  H18A VU6 43 
VU6 H18B H11 H 0 0 N N N 20.568 -0.476 8.708 -1.244 -1.433 0.900  H18B VU6 44 
VU6 H19B H12 H 0 0 N N N 18.649 0.995  8.701 0.624  -2.933 0.558  H19B VU6 45 
VU6 H19A H13 H 0 0 N N N 18.129 -0.583 9.383 0.492  -2.676 2.313  H19A VU6 46 
VU6 H25A H14 H 0 0 N N N 15.836 3.533  6.431 2.863  -1.125 -2.636 H25A VU6 47 
VU6 H25B H15 H 0 0 N N N 15.423 1.868  6.965 3.398  -2.796 -2.948 H25B VU6 48 
VU6 H29B H16 H 0 0 N N N 26.811 1.778  2.640 -6.899 -0.489 2.311  H29B VU6 49 
VU6 H29A H17 H 0 0 N N N 26.367 0.038  2.690 -8.226 0.091  1.275  H29A VU6 50 
VU6 H31A H18 H 0 0 N N N 27.815 -1.527 4.046 -6.001 -3.242 0.069  H31A VU6 51 
VU6 H31B H19 H 0 0 N N N 29.272 -0.856 4.855 -5.598 -2.439 1.605  H31B VU6 52 
VU6 H32B H20 H 0 0 N N N 27.341 -1.336 6.402 -3.973 -1.811 -0.147 H32B VU6 53 
VU6 H32A H21 H 0 0 N N N 27.916 0.366  6.432 -5.299 -1.231 -1.183 H32A VU6 54 
VU6 H33B H22 H 0 0 N N N 25.521 2.627  5.965 -6.798 -0.178 -1.404 H33B VU6 55 
VU6 H33C H23 H 0 0 N N N 27.229 2.550  5.414 -7.728 1.243  -0.872 H33C VU6 56 
VU6 H33A H24 H 0 0 N N N 25.974 3.276  4.353 -6.044 1.434  -1.415 H33A VU6 57 
VU6 H30A H25 H 0 0 N N N 28.717 0.335  2.856 -7.952 -2.270 1.042  H30A VU6 58 
VU6 H6B  H27 H 0 1 N N N 15.173 -2.417 1.996 5.419  2.384  2.569  H6B  VU6 59 
VU6 H6A  H28 H 0 1 N N N 16.770 -2.732 2.117 6.833  2.413  1.662  H6A  VU6 60 
# 
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 
VU6 N6  C2   SING N N 1  
VU6 S3  C2   SING Y N 2  
VU6 S3  C23  SING Y N 3  
VU6 C29 N30  SING N N 4  
VU6 C29 C28  SING N N 5  
VU6 C2  C1   DOUB Y N 6  
VU6 N30 C31  SING N N 7  
VU6 C1  C4   SING N N 8  
VU6 C1  C22  SING Y N 9  
VU6 C23 C24  SING N N 10 
VU6 C23 C22  DOUB Y N 11 
VU6 C28 C33  SING N N 12 
VU6 C28 N10  SING N N 13 
VU6 C31 C32  SING N N 14 
VU6 O8  N7   SING Y N 15 
VU6 O8  C21  SING Y N 16 
VU6 C4  N5   TRIP N N 17 
VU6 N7  C16  DOUB Y N 18 
VU6 C24 C25  SING N N 19 
VU6 C22 C27  SING N N 20 
VU6 N10 C32  SING N N 21 
VU6 N10 C11  SING N N 22 
VU6 N12 C11  DOUB Y N 23 
VU6 N12 C9   SING Y N 24 
VU6 C21 C27  SING N N 25 
VU6 C21 C17  DOUB Y N 26 
VU6 C16 C9   SING N N 27 
VU6 C16 C17  SING Y N 28 
VU6 C27 C26  SING N N 29 
VU6 C27 C20  SING N N 30 
VU6 C11 N15  SING Y N 31 
VU6 C25 C26  SING N N 32 
VU6 C9  C13  DOUB Y N 33 
VU6 C17 C18  SING N N 34 
VU6 N15 C14  DOUB Y N 35 
VU6 C13 C14  SING Y N 36 
VU6 C20 C19  SING N N 37 
VU6 C18 C19  SING N N 38 
VU6 C13 H13  SING N N 39 
VU6 C20 H20B SING N N 40 
VU6 C20 H20A SING N N 41 
VU6 C24 H24A SING N N 42 
VU6 C24 H24B SING N N 43 
VU6 C26 H26B SING N N 44 
VU6 C26 H26A SING N N 45 
VU6 C28 H28  SING N N 46 
VU6 C14 H14  SING N N 47 
VU6 C18 H18A SING N N 48 
VU6 C18 H18B SING N N 49 
VU6 C19 H19B SING N N 50 
VU6 C19 H19A SING N N 51 
VU6 C25 H25A SING N N 52 
VU6 C25 H25B SING N N 53 
VU6 C29 H29B SING N N 54 
VU6 C29 H29A SING N N 55 
VU6 C31 H31A SING N N 56 
VU6 C31 H31B SING N N 57 
VU6 C32 H32B SING N N 58 
VU6 C32 H32A SING N N 59 
VU6 C33 H33B SING N N 60 
VU6 C33 H33C SING N N 61 
VU6 C33 H33A SING N N 62 
VU6 N30 H30A SING N N 63 
VU6 N6  H6B  SING N N 64 
VU6 N6  H6A  SING N N 65 
# 
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 
VU6 InChI            InChI                1.06  "InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1" 
VU6 InChIKey         InChI                1.06  PVOYBVVIBNPTPJ-BSEYFRJRSA-N                                                                                                                                                             
VU6 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]45CCCc6sc(N)c(C#N)c56"                                                                                                                          
VU6 SMILES           CACTVS               3.385 "C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56"                                                                                                                             
VU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CNCCN1c2nccc(n2)c3c4c(on3)[C@@]5(CCC4)CCCc6c5c(c(s6)N)C#N"                                                                                                                      
VU6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CNCCN1c2nccc(n2)c3c4c(on3)C5(CCC4)CCCc6c5c(c(s6)N)C#N"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           VU6 
_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        "(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VU6 "Create component" 2023-04-04 PDBE 
VU6 "Initial release"  2023-06-07 RCSB 
# 
