data_OHY
# 
_chem_comp.id                                    OHY 
_chem_comp.name                                  "6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H30 Cl F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-06-25 
_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                        549.036 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHY 
_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        6PGP 
_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 
OHY C29 C1  C  0 1 N N N N N N 5.907  0.271  -12.914 3.376  -2.095 -2.503 C29 OHY 1  
OHY C28 C2  C  0 1 N N N N N N 4.484  -0.181 -13.218 2.399  -2.941 -1.682 C28 OHY 2  
OHY C30 C3  C  0 1 N N N N N N 4.436  -1.011 -14.516 2.312  -4.345 -2.283 C30 OHY 3  
OHY C11 C4  C  0 1 Y N N N N N 3.598  1.076  -13.331 2.887  -3.033 -0.260 C11 OHY 4  
OHY C12 C5  C  0 1 Y N N N N N 3.844  2.060  -14.299 4.124  -3.585 0.013  C12 OHY 5  
OHY C13 C6  C  0 1 Y N N N N N 3.030  3.185  -14.365 4.573  -3.670 1.318  C13 OHY 6  
OHY C14 C7  C  0 1 Y N N N N N 1.978  3.359  -13.473 3.785  -3.202 2.355  C14 OHY 7  
OHY C15 C8  C  0 1 Y N N N N N 1.739  2.385  -12.507 2.548  -2.649 2.089  C15 OHY 8  
OHY C10 C9  C  0 1 Y N N N N N 2.547  1.252  -12.441 2.097  -2.558 0.778  C10 OHY 9  
OHY N2  N1  N  0 1 N N N N N N 2.256  0.308  -11.433 0.845  -1.993 0.505  N2  OHY 10 
OHY C2  C10 C  0 1 Y N N N N N 2.713  0.480  -10.113 0.739  -0.634 0.265  C2  OHY 11 
OHY C3  C11 C  0 1 Y N N N N N 3.501  1.583  -9.776  1.845  0.199  0.287  C3  OHY 12 
OHY C9  C12 C  0 1 N N N N N N 1.461  -0.789 -11.746 -0.250 -2.773 0.471  C9  OHY 13 
OHY O1  O1  O  0 1 N N N N N N 1.060  -0.928 -12.905 -0.122 -3.967 0.683  O1  OHY 14 
OHY N1  N2  N  0 1 N N N N N N 1.147  -1.690 -10.804 -1.468 -2.299 0.217  N1  OHY 15 
OHY C8  C13 C  0 1 N N N N N N 1.564  -1.569 -9.528  -1.682 -1.014 -0.022 C8  OHY 16 
OHY N3  N3  N  0 1 N N N N N N 1.181  -2.593 -8.652  -2.946 -0.550 -0.281 N3  OHY 17 
OHY C24 C14 C  0 1 N N N N N N 2.094  -3.013 -7.579  -3.901 -1.368 -1.042 C24 OHY 18 
OHY C23 C15 C  0 1 N N N N N N 2.061  -4.514 -7.355  -5.177 -1.534 -0.207 C23 OHY 19 
OHY C21 C16 C  0 1 N N N N N N -0.037 -3.385 -8.953  -3.372 0.771  0.202  C21 OHY 20 
OHY C22 C17 C  0 1 N N N N N N -0.479 -4.256 -7.788  -4.649 0.600  1.034  C22 OHY 21 
OHY N4  N4  N  0 1 N N N N N N 0.659  -4.985 -7.169  -5.602 -0.211 0.271  N4  OHY 22 
OHY C25 C18 C  0 1 N N N N N N 0.437  -6.074 -6.433  -6.844 0.245  0.016  C25 OHY 23 
OHY O3  O2  O  0 1 N N N N N N 1.380  -6.680 -5.924  -7.623 -0.439 -0.613 O3  OHY 24 
OHY C26 C19 C  0 1 N N N N N N -0.989 -6.590 -6.241  -7.265 1.604  0.513  C26 OHY 25 
OHY C27 C20 C  0 1 N N N N N N -1.163 -7.909 -6.992  -8.710 1.876  0.091  C27 OHY 26 
OHY C1  C21 C  0 1 Y N N N N N 2.363  -0.469 -9.152  -0.535 -0.097 -0.007 C1  OHY 27 
OHY C6  C22 C  0 1 Y N N N N N 2.829  -0.281 -7.855  -0.682 1.269  -0.253 C6  OHY 28 
OHY C5  C23 C  0 1 Y N N N N N 3.611  0.829  -7.521  0.413  2.085  -0.229 C5  OHY 29 
OHY CL1 CL1 CL 0 0 N N N N N N 4.136  0.994  -5.889  0.230  3.783  -0.535 CL1 OHY 30 
OHY C4  C24 C  0 1 Y N N N N N 3.966  1.781  -8.482  1.683  1.560  0.039  C4  OHY 31 
OHY C7  C25 C  0 1 Y N N N N N 4.769  2.910  -8.221  2.861  2.457  0.062  C7  OHY 32 
OHY C20 C26 C  0 1 Y N N N N N 6.129  2.763  -7.896  3.590  2.688  -1.106 C20 OHY 33 
OHY F1  F1  F  0 1 N N N N N N 6.692  1.545  -7.787  3.222  2.093  -2.262 F1  OHY 34 
OHY C19 C27 C  0 1 Y N N N N N 6.927  3.883  -7.650  4.688  3.527  -1.079 C19 OHY 35 
OHY C18 C28 C  0 1 Y N N N N N 6.394  5.160  -7.751  5.067  4.139  0.103  C18 OHY 36 
OHY C17 C29 C  0 1 Y N N N N N 5.052  5.322  -8.086  4.352  3.917  1.265  C17 OHY 37 
OHY C16 C30 C  0 1 Y N N N N N 4.252  4.204  -8.329  3.246  3.083  1.252  C16 OHY 38 
OHY O2  O3  O  0 1 N N N N N N 2.951  4.390  -8.660  2.541  2.869  2.393  O2  OHY 39 
OHY H1  H1  H  0 1 N N N N N N 5.915  0.860  -11.985 3.023  -2.029 -3.532 H1  OHY 40 
OHY H2  H2  H  0 1 N N N N N N 6.554  -0.611 -12.794 3.438  -1.095 -2.074 H2  OHY 41 
OHY H3  H3  H  0 1 N N N N N N 6.280  0.890  -13.743 4.362  -2.560 -2.486 H3  OHY 42 
OHY H4  H4  H  0 1 N N N N N N 4.118  -0.800 -12.386 1.414  -2.477 -1.699 H4  OHY 43 
OHY H5  H5  H  0 1 N N N N N N 5.075  -1.899 -14.408 3.298  -4.810 -2.267 H5  OHY 44 
OHY H6  H6  H  0 1 N N N N N N 3.400  -1.326 -14.711 1.616  -4.948 -1.699 H6  OHY 45 
OHY H7  H7  H  0 1 N N N N N N 4.798  -0.399 -15.356 1.959  -4.279 -3.313 H7  OHY 46 
OHY H8  H8  H  0 1 N N N N N N 4.664  1.944  -14.992 4.741  -3.951 -0.794 H8  OHY 47 
OHY H9  H9  H  0 1 N N N N N N 3.218  3.934  -15.120 5.540  -4.102 1.528  H9  OHY 48 
OHY H10 H10 H  0 1 N N N N N N 1.354  4.239  -13.529 4.138  -3.270 3.373  H10 OHY 49 
OHY H11 H11 H  0 1 N N N N N N 0.925  2.508  -11.807 1.934  -2.285 2.899  H11 OHY 50 
OHY H12 H12 H  0 1 N N N N N N 3.755  2.301  -10.542 2.825  -0.203 0.495  H12 OHY 51 
OHY H13 H13 H  0 1 N N N N N N 3.118  -2.717 -7.849  -4.141 -0.871 -1.982 H13 OHY 52 
OHY H14 H14 H  0 1 N N N N N N 1.801  -2.509 -6.646  -3.466 -2.347 -1.243 H14 OHY 53 
OHY H15 H15 H  0 1 N N N N N N 2.500  -5.020 -8.228  -5.964 -1.970 -0.824 H15 OHY 54 
OHY H16 H16 H  0 1 N N N N N N 2.647  -4.759 -6.457  -4.976 -2.184 0.645  H16 OHY 55 
OHY H17 H17 H  0 1 N N N N N N -0.854 -2.692 -9.203  -2.587 1.204  0.822  H17 OHY 56 
OHY H18 H18 H  0 1 N N N N N N 0.171  -4.033 -9.817  -3.573 1.424  -0.647 H18 OHY 57 
OHY H19 H19 H  0 1 N N N N N N -0.947 -3.617 -7.025  -4.411 0.100  1.972  H19 OHY 58 
OHY H20 H20 H  0 1 N N N N N N -1.213 -4.989 -8.153  -5.086 1.578  1.238  H20 OHY 59 
OHY H21 H21 H  0 1 N N N N N N -1.702 -5.849 -6.632  -7.192 1.632  1.600  H21 OHY 60 
OHY H22 H22 H  0 1 N N N N N N -1.179 -6.751 -5.170  -6.612 2.365  0.085  H22 OHY 61 
OHY H23 H23 H  0 1 N N N N N N -2.190 -8.278 -6.852  -9.363 1.115  0.519  H23 OHY 62 
OHY H24 H24 H  0 1 N N N N N N -0.974 -7.748 -8.064  -9.015 2.859  0.451  H24 OHY 63 
OHY H25 H25 H  0 1 N N N N N N -0.450 -8.650 -6.601  -8.783 1.848  -0.996 H25 OHY 64 
OHY H26 H26 H  0 1 N N N N N N 2.583  -1.005 -7.093  -1.659 1.680  -0.462 H26 OHY 65 
OHY H27 H27 H  0 1 N N N N N N 7.965  3.754  -7.380  5.252  3.706  -1.982 H27 OHY 66 
OHY H28 H28 H  0 1 N N N N N N 7.017  6.024  -7.571  5.926  4.793  0.118  H28 OHY 67 
OHY H29 H29 H  0 1 N N N N N N 4.630  6.313  -8.158  4.654  4.398  2.184  H29 OHY 68 
OHY H30 H30 H  0 1 N N N N N N 2.762  5.320  -8.691  2.856  2.120  2.916  H30 OHY 69 
# 
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 
OHY C30 C28 SING N N 1  
OHY C13 C12 DOUB Y N 2  
OHY C13 C14 SING Y N 3  
OHY C12 C11 SING Y N 4  
OHY C14 C15 DOUB Y N 5  
OHY C11 C28 SING N N 6  
OHY C11 C10 DOUB Y N 7  
OHY C28 C29 SING N N 8  
OHY O1  C9  DOUB N N 9  
OHY C15 C10 SING Y N 10 
OHY C10 N2  SING N N 11 
OHY C9  N2  SING N N 12 
OHY C9  N1  SING N N 13 
OHY N2  C2  SING N N 14 
OHY N1  C8  DOUB N N 15 
OHY C2  C3  DOUB Y N 16 
OHY C2  C1  SING Y N 17 
OHY C3  C4  SING Y N 18 
OHY C8  C1  SING N N 19 
OHY C8  N3  SING N N 20 
OHY C1  C6  DOUB Y N 21 
OHY C21 N3  SING N N 22 
OHY C21 C22 SING N N 23 
OHY O2  C16 SING N N 24 
OHY N3  C24 SING N N 25 
OHY C4  C7  SING N N 26 
OHY C4  C5  DOUB Y N 27 
OHY C16 C7  DOUB Y N 28 
OHY C16 C17 SING Y N 29 
OHY C7  C20 SING Y N 30 
OHY C17 C18 DOUB Y N 31 
OHY C20 F1  SING N N 32 
OHY C20 C19 DOUB Y N 33 
OHY C6  C5  SING Y N 34 
OHY C22 N4  SING N N 35 
OHY C18 C19 SING Y N 36 
OHY C24 C23 SING N N 37 
OHY C5  CL1 SING N N 38 
OHY C23 N4  SING N N 39 
OHY N4  C25 SING N N 40 
OHY C27 C26 SING N N 41 
OHY C25 C26 SING N N 42 
OHY C25 O3  DOUB N N 43 
OHY C29 H1  SING N N 44 
OHY C29 H2  SING N N 45 
OHY C29 H3  SING N N 46 
OHY C28 H4  SING N N 47 
OHY C30 H5  SING N N 48 
OHY C30 H6  SING N N 49 
OHY C30 H7  SING N N 50 
OHY C12 H8  SING N N 51 
OHY C13 H9  SING N N 52 
OHY C14 H10 SING N N 53 
OHY C15 H11 SING N N 54 
OHY C3  H12 SING N N 55 
OHY C24 H13 SING N N 56 
OHY C24 H14 SING N N 57 
OHY C23 H15 SING N N 58 
OHY C23 H16 SING N N 59 
OHY C21 H17 SING N N 60 
OHY C21 H18 SING N N 61 
OHY C22 H19 SING N N 62 
OHY C22 H20 SING N N 63 
OHY C26 H21 SING N N 64 
OHY C26 H22 SING N N 65 
OHY C27 H23 SING N N 66 
OHY C27 H24 SING N N 67 
OHY C27 H25 SING N N 68 
OHY C6  H26 SING N N 69 
OHY C19 H27 SING N N 70 
OHY C18 H28 SING N N 71 
OHY C17 H29 SING N N 72 
OHY O2  H30 SING N N 73 
# 
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 
OHY SMILES           ACDLabs              12.01 "CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O"                                                                                                              
OHY InChI            InChI                1.03  "InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3" 
OHY InChIKey         InChI                1.03  OCTKIXILUUVPLP-UHFFFAOYSA-N                                                                                                                                                          
OHY SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F"                                                                                                              
OHY SMILES           CACTVS               3.385 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3ccccc3C(C)C)c4cc(c(Cl)cc24)c5c(O)cccc5F"                                                                                                              
OHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)C"                                                                                                              
OHY SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)C2=NC(=O)N(c3c2cc(c(c3)c4c(cccc4F)O)Cl)c5ccccc5C(C)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 
OHY "SYSTEMATIC NAME" ACDLabs              12.01 "6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one"   
OHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)-4-(4-propanoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-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 
OHY "Create component" 2019-06-25 RCSB 
OHY "Initial release"  2019-12-25 RCSB 
OHY "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OHY 
_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               C27 
_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      ? 
# 
