data_A1H2O
# 
_chem_comp.id                                    A1H2O 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]methyl]oxan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 Cl F2 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        526.918 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2O 
_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        8RRC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H2O N1  N1  N  0 1 Y N N N N N -22.771 8.498  -4.551 -6.043 0.891  0.535  N1  A1H2O 1  
A1H2O N3  N2  N  0 1 Y N N N N N -14.771 8.068  -2.731 1.780  -1.823 1.629  N3  A1H2O 2  
A1H2O C4  C1  C  0 1 N N N N N N -25.113 8.227  -1.628 -8.891 0.514  -0.128 C4  A1H2O 3  
A1H2O C5  C2  C  0 1 Y N N N N N -23.071 8.269  -3.327 -6.426 -0.149 -0.148 C5  A1H2O 4  
A1H2O C6  C3  C  0 1 Y N N N N N -20.971 8.808  -3.282 -4.324 -0.327 0.411  C6  A1H2O 5  
A1H2O C7  C4  C  0 1 N N N N N N -19.529 9.120  -3.091 -2.899 -0.774 0.612  C7  A1H2O 6  
A1H2O C8  C5  C  0 1 N N R N N N -19.120 9.393  -1.646 -2.036 -0.261 -0.543 C8  A1H2O 7  
A1H2O C10 C6  C  0 1 N N S N N N -16.942 8.235  -1.730 0.000  -0.305 0.899  C10 A1H2O 8  
A1H2O C13 C7  C  0 1 Y N N N N N -11.060 9.324  -1.267 5.950  -1.574 0.868  C13 A1H2O 9  
A1H2O C15 C8  C  0 1 Y N N N N N -9.661  9.519  0.661  7.612  -0.240 -0.226 C15 A1H2O 10 
A1H2O C17 C9  C  0 1 Y N N N N N -11.949 8.918  0.907  5.306  0.416  -0.333 C17 A1H2O 11 
A1H2O C20 C10 C  0 1 N N R N N N -18.974 7.043  -1.003 -1.469 1.704  0.708  C20 A1H2O 12 
A1H2O C21 C11 C  0 1 N N N N N N -19.504 6.095  0.015  -1.496 3.233  0.643  C21 A1H2O 13 
A1H2O C22 C12 C  0 1 N N R N N N -17.496 7.182  -0.790 -0.026 1.227  0.895  C22 A1H2O 14 
A1H2O C1  C13 C  0 1 N N N N N N -25.392 8.000  -4.164 -7.812 -0.477 -2.242 C1  A1H2O 15 
A1H2O C2  C14 C  0 1 N N N N N N -24.455 7.824  -2.959 -7.799 -0.401 -0.714 C2  A1H2O 16 
A1H2O C3  C15 C  0 1 N N N N N N -24.536 6.395  -2.394 -8.556 -1.554 -0.028 C3  A1H2O 17 
A1H2O O1  O1  O  0 1 N N N N N N -25.396 6.838  -1.318 -9.700 -0.678 -0.070 O1  A1H2O 18 
A1H2O O2  O2  O  0 1 Y N N N N N -21.392 8.844  -4.535 -4.879 0.810  0.855  O2  A1H2O 19 
A1H2O C9  C16 C  0 1 N N R N N N -17.611 9.561  -1.469 -0.617 -0.818 -0.406 C9  A1H2O 20 
A1H2O N2  N3  N  0 1 Y N N N N N -15.508 8.345  -1.649 1.385  -0.771 1.002  N2  A1H2O 21 
A1H2O N4  N4  N  0 1 Y N N N N N -13.498 8.283  -2.387 3.055  -1.954 1.531  N4  A1H2O 22 
A1H2O C11 C17 C  0 1 Y N N N N N -13.443 8.696  -1.121 3.540  -0.935 0.800  C11 A1H2O 23 
A1H2O C12 C18 C  0 1 Y N N N N N -12.154 8.998  -0.469 4.960  -0.693 0.438  C12 A1H2O 24 
A1H2O C14 C19 C  0 1 Y N N N N N -9.820  9.606  -0.710 7.269  -1.344 0.535  C14 A1H2O 25 
A1H2O CL1 CL1 CL 0 0 N N N N N N -8.146  9.879  1.311  9.274  0.043  -0.641 CL1 A1H2O 26 
A1H2O C16 C20 C  0 1 Y N N N N N -10.745 9.190  1.469  6.633  0.641  -0.658 C16 A1H2O 27 
A1H2O F1  F1  F  0 1 N N N N N N -10.622 9.091  2.833  6.973  1.717  -1.400 F1  A1H2O 28 
A1H2O F2  F2  F  0 1 N N N N N N -12.933 8.605  1.741  4.351  1.274  -0.754 F2  A1H2O 29 
A1H2O C18 C21 C  0 1 Y N N N N N -14.721 8.760  -0.639 2.465  -0.168 0.455  C18 A1H2O 30 
A1H2O O3  O3  O  0 1 N N N N N N -17.149 10.490 -2.408 -0.664 -2.246 -0.383 O3  A1H2O 31 
A1H2O C19 C22 C  0 1 N N N N N N -17.408 11.872 -2.136 -0.567 -2.852 -1.673 C19 A1H2O 32 
A1H2O O4  O4  O  0 1 N N N N N N -19.603 8.321  -0.837 -1.993 1.166  -0.508 O4  A1H2O 33 
A1H2O O5  O5  O  0 1 N N N N N N -20.916 5.897  -0.273 -2.851 3.683  0.585  O5  A1H2O 34 
A1H2O O6  O6  O  0 1 N N N N N N -17.204 7.537  0.570  0.782  1.716  -0.177 O6  A1H2O 35 
A1H2O C23 C23 C  0 1 Y N N N N N -21.978 8.425  -2.492 -5.297 -0.994 -0.255 C23 A1H2O 36 
A1H2O H7  H1  H  0 1 N N N N N N -26.013 8.849  -1.746 -8.643 0.926  0.850  H7  A1H2O 37 
A1H2O H6  H2  H  0 1 N N N N N N -24.424 8.710  -0.919 -9.259 1.265  -0.826 H6  A1H2O 38 
A1H2O H8  H3  H  0 1 N N N N N N -18.942 8.265  -3.457 -2.522 -0.373 1.553  H8  A1H2O 39 
A1H2O H9  H4  H  0 1 N N N N N N -19.290 10.012 -3.689 -2.861 -1.863 0.639  H9  A1H2O 40 
A1H2O H10 H5  H  0 1 N N N N N N -19.603 10.330 -1.330 -2.465 -0.589 -1.490 H10 A1H2O 41 
A1H2O H12 H6  H  0 1 N N N N N N -17.206 7.930  -2.753 -0.575 -0.679 1.746  H12 A1H2O 42 
A1H2O H13 H7  H  0 1 N N N N N N -11.179 9.358  -2.340 5.685  -2.434 1.466  H13 A1H2O 43 
A1H2O H19 H8  H  0 1 N N N N N N -19.165 6.648  -2.012 -2.076 1.365  1.547  H19 A1H2O 44 
A1H2O H20 H9  H  0 1 N N N N N N -18.969 5.136  -0.049 -1.015 3.642  1.532  H20 A1H2O 45 
A1H2O H21 H10 H  0 1 N N N N N N -19.381 6.518  1.023  -0.963 3.569  -0.246 H21 A1H2O 46 
A1H2O H23 H11 H  0 1 N N N N N N -17.017 6.221  -1.027 0.361  1.600  1.844  H23 A1H2O 47 
A1H2O H1  H12 H  0 1 N N N N N N -25.312 9.029  -4.544 -7.656 0.520  -2.657 H1  A1H2O 48 
A1H2O H2  H13 H  0 1 N N N N N N -25.106 7.293  -4.957 -7.015 -1.139 -2.579 H2  A1H2O 49 
A1H2O H3  H14 H  0 1 N N N N N N -26.429 7.804  -3.854 -8.773 -0.864 -2.579 H3  A1H2O 50 
A1H2O H5  H15 H  0 1 N N N N N N -25.012 5.674  -3.075 -8.659 -2.444 -0.648 H5  A1H2O 51 
A1H2O H4  H16 H  0 1 N N N N N N -23.569 5.996  -2.054 -8.203 -1.775 0.980  H4  A1H2O 52 
A1H2O H11 H17 H  0 1 N N N N N N -17.397 9.890  -0.441 -0.012 -0.486 -1.250 H11 A1H2O 53 
A1H2O H14 H18 H  0 1 N N N N N N -8.990  9.890  -1.340 8.036  -2.027 0.869  H14 A1H2O 54 
A1H2O H15 H19 H  0 1 N N N N N N -15.033 9.077  0.345  2.475  0.737  -0.134 H15 A1H2O 55 
A1H2O H17 H20 H  0 1 N N N N N N -16.995 12.490 -2.947 -1.394 -2.513 -2.297 H17 A1H2O 56 
A1H2O H18 H21 H  0 1 N N N N N N -18.494 12.035 -2.068 0.378  -2.569 -2.138 H18 A1H2O 57 
A1H2O H16 H22 H  0 1 N N N N N N -16.935 12.153 -1.184 -0.610 -3.936 -1.570 H16 A1H2O 58 
A1H2O H22 H23 H  0 1 N N N N N N -21.287 5.295  0.361  -2.944 4.645  0.542  H22 A1H2O 59 
A1H2O H24 H24 H  0 1 N N N N N N -16.264 7.619  0.681  0.808  2.680  -0.242 H24 A1H2O 60 
A1H2O H25 H25 H  0 1 N N N N N N -21.946 8.269  -1.424 -5.228 -1.950 -0.752 H25 A1H2O 61 
# 
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 
A1H2O C1  C2  SING N N 1  
A1H2O C3  C2  SING N N 2  
A1H2O O1  C3  SING N N 3  
A1H2O O1  C4  SING N N 4  
A1H2O C2  C5  SING N N 5  
A1H2O C5  N1  DOUB Y N 6  
A1H2O O2  N1  SING Y N 7  
A1H2O O2  C6  SING Y N 8  
A1H2O C7  C6  SING N N 9  
A1H2O C7  C8  SING N N 10 
A1H2O C9  C8  SING N N 11 
A1H2O C9  C10 SING N N 12 
A1H2O C10 N2  SING N N 13 
A1H2O N2  N3  SING Y N 14 
A1H2O N4  N3  DOUB Y N 15 
A1H2O C11 N4  SING Y N 16 
A1H2O C12 C11 SING N N 17 
A1H2O C13 C12 DOUB Y N 18 
A1H2O C14 C13 SING Y N 19 
A1H2O C14 C15 DOUB Y N 20 
A1H2O C15 CL1 SING N N 21 
A1H2O C15 C16 SING Y N 22 
A1H2O F1  C16 SING N N 23 
A1H2O C12 C17 SING Y N 24 
A1H2O F2  C17 SING N N 25 
A1H2O C18 C11 DOUB Y N 26 
A1H2O O3  C9  SING N N 27 
A1H2O O3  C19 SING N N 28 
A1H2O O4  C8  SING N N 29 
A1H2O O4  C20 SING N N 30 
A1H2O C21 C20 SING N N 31 
A1H2O O5  C21 SING N N 32 
A1H2O C22 C20 SING N N 33 
A1H2O O6  C22 SING N N 34 
A1H2O C23 C6  DOUB Y N 35 
A1H2O C4  C2  SING N N 36 
A1H2O C23 C5  SING Y N 37 
A1H2O C22 C10 SING N N 38 
A1H2O C18 N2  SING Y N 39 
A1H2O C16 C17 DOUB Y N 40 
A1H2O C4  H7  SING N N 41 
A1H2O C4  H6  SING N N 42 
A1H2O C7  H8  SING N N 43 
A1H2O C7  H9  SING N N 44 
A1H2O C8  H10 SING N N 45 
A1H2O C10 H12 SING N N 46 
A1H2O C13 H13 SING N N 47 
A1H2O C20 H19 SING N N 48 
A1H2O C21 H20 SING N N 49 
A1H2O C21 H21 SING N N 50 
A1H2O C22 H23 SING N N 51 
A1H2O C1  H1  SING N N 52 
A1H2O C1  H2  SING N N 53 
A1H2O C1  H3  SING N N 54 
A1H2O C3  H5  SING N N 55 
A1H2O C3  H4  SING N N 56 
A1H2O C9  H11 SING N N 57 
A1H2O C14 H14 SING N N 58 
A1H2O C18 H15 SING N N 59 
A1H2O C19 H17 SING N N 60 
A1H2O C19 H18 SING N N 61 
A1H2O C19 H16 SING N N 62 
A1H2O O5  H22 SING N N 63 
A1H2O O6  H24 SING N N 64 
A1H2O C23 H25 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 
A1H2O InChI            InChI                1.06  "InChI=1S/C23H25ClF2N4O6/c1-23(9-34-10-23)17-6-11(36-28-17)5-15-22(33-2)20(21(32)16(8-31)35-15)30-7-14(27-29-30)12-3-4-13(24)19(26)18(12)25/h3-4,6-7,15-16,20-22,31-32H,5,8-10H2,1-2H3/t15-,16-,20+,21+,22+/m1/s1" 
A1H2O InChIKey         InChI                1.06  WTCIDOBGJUDIAX-IVZPRWNWSA-N                                                                                                                                                                                        
A1H2O SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2onc(c2)C3(C)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                            
A1H2O SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2onc(c2)C3(C)COC3)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                   
A1H2O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(COC1)c2cc(on2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC"                                                                                                                          
A1H2O SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(COC1)c2cc(on2)CC3C(C(C(C(O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H2O 
_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        "(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]methyl]oxan-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H2O "Create component" 2024-01-22 PDBE 
A1H2O "Initial release"  2025-01-29 RCSB 
# 
