data_OSX
# 
_chem_comp.id                                    OSX 
_chem_comp.name                                  "5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Cl F N8 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-13 
_chem_comp.pdbx_modified_date                    2022-07-29 
_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                        522.985 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OSX 
_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        7V15 
_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.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 
OSX N3   N1  N  0  1 Y N N 37.845 1.584  -0.586 5.172  -3.510 -0.698 N3   OSX 1  
OSX C4   C1  C  0  1 Y N N 38.363 2.764  -0.317 5.065  -3.669 0.578  C4   OSX 2  
OSX C6   C2  C  0  1 Y N N 36.816 2.965  -2.147 4.305  -1.489 -0.278 C6   OSX 3  
OSX C7   C3  C  0  1 Y N N 35.954 3.404  -3.238 3.795  -0.125 -0.547 C7   OSX 4  
OSX C8   C4  C  0  1 Y N N 36.080 4.560  -4.036 4.410  0.850  -1.358 C8   OSX 5  
OSX C13  C5  C  0  1 N N N 33.529 3.064  -6.929 1.733  3.350  1.043  C13  OSX 6  
OSX C15  C6  C  0  1 N N N 34.459 0.675  -6.653 3.369  5.122  2.058  C15  OSX 7  
OSX C17  C7  C  0  1 Y N N 32.090 4.374  -5.363 0.154  1.862  -0.156 C17  OSX 8  
OSX C20  C8  C  0  1 Y N N 30.029 6.186  -4.943 -2.209 0.516  0.018  C20  OSX 9  
OSX C21  C9  C  0  1 Y N N 30.288 5.142  -4.066 -1.774 1.102  -1.169 C21  OSX 10 
OSX C24  C10 C  0  1 Y N N 28.908 7.088  -4.682 -3.499 -0.213 0.069  C24  OSX 11 
OSX C1   C11 C  0  1 N N N 36.260 0.471  -2.084 4.844  -2.036 -2.667 C1   OSX 12 
OSX C11  C12 C  0  1 Y N N 34.804 2.779  -3.684 2.639  0.415  -0.060 C11  OSX 13 
OSX C12  C13 C  0  1 N N R 33.153 3.324  -5.486 1.454  2.615  -0.269 C12  OSX 14 
OSX C14  C14 C  0  1 N N N 34.674 2.122  -7.011 2.987  4.213  0.888  C14  OSX 15 
OSX C16  C15 C  0  1 N N N 34.651 1.073  -8.092 4.195  3.868  1.762  C16  OSX 16 
OSX C18  C16 C  0  1 Y N N 31.885 5.396  -6.284 -0.206 1.303  1.056  C18  OSX 17 
OSX C19  C17 C  0  1 Y N N 30.849 6.305  -6.064 -1.405 0.617  1.157  C19  OSX 18 
OSX C2   C18 C  0  1 Y N N 36.954 1.690  -1.636 4.776  -2.358 -1.196 C2   OSX 19 
OSX C25  C19 C  0  1 Y N N 27.621 6.571  -4.790 -4.698 0.468  -0.137 C25  OSX 20 
OSX C27  C20 C  0  1 Y N N 26.495 7.354  -4.546 -5.899 -0.219 -0.088 C27  OSX 21 
OSX C29  C21 C  0  1 Y N N 26.648 8.690  -4.180 -5.913 -1.580 0.165  C29  OSX 22 
OSX C30  C22 C  0  1 Y N N 27.935 9.228  -4.082 -4.729 -2.263 0.370  C30  OSX 23 
OSX C31  C23 C  0  1 Y N N 29.058 8.431  -4.331 -3.519 -1.590 0.319  C31  OSX 24 
OSX C33  C24 C  0  1 Y N N 30.744 10.118 -4.948 -2.167 -3.603 0.771  C33  OSX 25 
OSX F26  F1  F  0  1 N N N 27.471 5.284  -5.134 -4.688 1.796  -0.383 F26  OSX 26 
OSX N10  N2  N  0  1 Y N N 34.340 3.576  -4.692 2.542  1.672  -0.541 N10  OSX 27 
OSX N22  N3  N  1  1 Y N N 31.292 4.274  -4.285 -0.627 1.750  -1.215 N22  OSX 28 
OSX N32  N4  N  0  1 Y N N 30.316 9.026  -4.262 -2.319 -2.284 0.521  N32  OSX 29 
OSX N34  N5  N  0  1 Y N N 31.998 10.349 -4.628 -0.885 -3.830 0.893  N34  OSX 30 
OSX N35  N6  N  0  1 Y N N 32.332 9.371  -3.720 -0.216 -2.744 0.738  N35  OSX 31 
OSX N36  N7  N  0  1 Y N N 31.308 8.556  -3.490 -1.015 -1.758 0.508  N36  OSX 32 
OSX N9   N8  N  0  1 Y N N 35.089 4.672  -4.928 3.659  1.919  -1.348 N9   OSX 33 
OSX O23  O1  O  -1 1 N N N 31.492 3.331  -3.472 -0.221 2.344  -2.435 O23  OSX 34 
OSX S5   S1  S  0  1 Y N N 37.832 4.066  -1.299 4.406  -2.267 1.300  S5   OSX 35 
OSX CL28 CL1 CL 0  0 N N N 24.913 6.664  -4.692 -7.392 0.629  -0.345 CL28 OSX 36 
OSX H1   H1  H  0  1 N N N 39.082 2.904  0.477  5.351  -4.562 1.114  H1   OSX 37 
OSX H2   H2  H  0  1 N N N 36.885 5.274  -3.938 5.340  0.733  -1.894 H2   OSX 38 
OSX H3   H3  H  0  1 N N N 33.809 4.015  -7.406 0.883  3.986  1.291  H3   OSX 39 
OSX H4   H4  H  0  1 N N N 32.666 2.630  -7.455 1.889  2.624  1.841  H4   OSX 40 
OSX H5   H5  H  0  1 N N N 33.473 0.336  -6.303 3.816  6.087  1.820  H5   OSX 41 
OSX H6   H6  H  0  1 N N N 35.247 0.116  -6.127 2.726  5.105  2.938  H6   OSX 42 
OSX H7   H7  H  0  1 N N N 29.670 5.024  -3.188 -2.381 1.024  -2.058 H7   OSX 43 
OSX H8   H8  H  0  1 N N N 36.584 -0.383 -1.470 5.766  -1.495 -2.879 H8   OSX 44 
OSX H9   H9  H  0  1 N N N 35.174 0.608  -1.977 4.825  -2.962 -3.242 H9   OSX 45 
OSX H10  H10 H  0  1 N N N 36.503 0.277  -3.139 3.989  -1.419 -2.944 H10  OSX 46 
OSX H11  H11 H  0  1 N N N 34.368 1.862  -3.316 1.931  -0.075 0.592  H11  OSX 47 
OSX H12  H12 H  0  1 N N N 32.710 2.389  -5.111 1.387  3.336  -1.083 H12  OSX 48 
OSX H13  H13 H  0  1 N N N 35.663 2.536  -6.765 3.182  4.581  -0.120 H13  OSX 49 
OSX H14  H14 H  0  1 N N N 33.805 1.025  -8.794 5.186  4.009  1.330  H14  OSX 50 
OSX H15  H15 H  0  1 N N N 35.579 0.805  -8.618 4.096  3.027  2.448  H15  OSX 51 
OSX H16  H16 H  0  1 N N N 32.517 5.485  -7.155 0.440  1.400  1.916  H16  OSX 52 
OSX H17  H17 H  0  1 N N N 30.681 7.107  -6.768 -1.710 0.171  2.092  H17  OSX 53 
OSX H18  H18 H  0  1 N N N 25.783 9.303  -3.974 -6.853 -2.110 0.202  H18  OSX 54 
OSX H19  H19 H  0  1 N N N 28.063 10.266 -3.812 -4.747 -3.325 0.567  H19  OSX 55 
OSX H20  H20 H  0  1 N N N 30.153 10.699 -5.640 -2.957 -4.334 0.859  H20  OSX 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 
OSX C16  C14 SING N N 1  
OSX C16  C15 SING N N 2  
OSX C14  C13 SING N N 3  
OSX C14  C15 SING N N 4  
OSX C13  C12 SING N N 5  
OSX C18  C19 DOUB Y N 6  
OSX C18  C17 SING Y N 7  
OSX C19  C20 SING Y N 8  
OSX C12  C17 SING N N 9  
OSX C12  N10 SING N N 10 
OSX C17  N22 DOUB Y N 11 
OSX F26  C25 SING N N 12 
OSX C33  N34 DOUB Y N 13 
OSX C33  N32 SING Y N 14 
OSX C20  C24 SING N N 15 
OSX C20  C21 DOUB Y N 16 
OSX N9   N10 SING Y N 17 
OSX N9   C8  DOUB Y N 18 
OSX C25  C24 DOUB Y N 19 
OSX C25  C27 SING Y N 20 
OSX CL28 C27 SING N N 21 
OSX N10  C11 SING Y N 22 
OSX C24  C31 SING Y N 23 
OSX N34  N35 SING Y N 24 
OSX C27  C29 DOUB Y N 25 
OSX C31  N32 SING N N 26 
OSX C31  C30 DOUB Y N 27 
OSX N22  C21 SING Y N 28 
OSX N22  O23 SING N N 29 
OSX N32  N36 SING Y N 30 
OSX C29  C30 SING Y N 31 
OSX C8   C7  SING Y N 32 
OSX N35  N36 DOUB Y N 33 
OSX C11  C7  DOUB Y N 34 
OSX C7   C6  SING N N 35 
OSX C6   C2  DOUB Y N 36 
OSX C6   S5  SING Y N 37 
OSX C1   C2  SING N N 38 
OSX C2   N3  SING Y N 39 
OSX S5   C4  SING Y N 40 
OSX N3   C4  DOUB Y N 41 
OSX C4   H1  SING N N 42 
OSX C8   H2  SING N N 43 
OSX C13  H3  SING N N 44 
OSX C13  H4  SING N N 45 
OSX C15  H5  SING N N 46 
OSX C15  H6  SING N N 47 
OSX C21  H7  SING N N 48 
OSX C1   H8  SING N N 49 
OSX C1   H9  SING N N 50 
OSX C1   H10 SING N N 51 
OSX C11  H11 SING N N 52 
OSX C12  H12 SING N N 53 
OSX C14  H13 SING N N 54 
OSX C16  H14 SING N N 55 
OSX C16  H15 SING N N 56 
OSX C18  H16 SING N N 57 
OSX C19  H17 SING N N 58 
OSX C29  H18 SING N N 59 
OSX C30  H19 SING N N 60 
OSX C33  H20 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 
OSX SMILES           ACDLabs              12.01 "Cc1ncsc1c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])c1c(F)c(Cl)ccc1n1cnnn1"                                                                                                                    
OSX InChI            InChI                1.03  "InChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3/t21-/m1/s1" 
OSX InChIKey         InChI                1.03  LVFYRSDTZFJORD-OAQYLSRUSA-N                                                                                                                                                            
OSX SMILES_CANONICAL CACTVS               3.385 "Cc1ncsc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6"                                                                                                                
OSX SMILES           CACTVS               3.385 "Cc1ncsc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6"                                                                                                                 
OSX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6"                                                                                                              
OSX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6"                                                                                                                  
# 
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 
OSX "SYSTEMATIC NAME" ACDLabs              12.01 "(5M)-5-[(6M)-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl]-2-{(1R)-2-cyclopropyl-1-[(4P)-4-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]ethyl}-1-oxo-1lambda~5~-pyridine" 
OSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OSX "Create component" 2022-05-13 RCSB 
OSX "Initial release"  2022-08-03 RCSB 
# 
