data_A1H1X
# 
_chem_comp.id                                    A1H1X 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 Cl2 F3 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_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                        617.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1X 
_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        8RMV 
_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 
A1H1X N1    N1  N  0 1 N N N N N N -20.908 10.830 -2.314 -3.388 0.319  0.135  N1    A1H1X 1  
A1H1X N3    N2  N  0 1 Y N N N N N -13.312 8.131  -2.653 3.362  0.295  2.339  N3    A1H1X 2  
A1H1X C4    C1  C  0 1 Y N N N N N -13.296 8.532  -1.358 3.839  0.219  1.083  C4    A1H1X 3  
A1H1X C5    C2  C  0 1 Y N N N N N -12.044 8.777  -0.620 5.093  -0.445 0.644  C5    A1H1X 4  
A1H1X C6    C3  C  0 1 N N N N N N -19.684 10.631 -1.738 -2.586 0.963  -0.735 C6    A1H1X 5  
A1H1X C7    C4  C  0 1 Y N N N N N -9.687  9.147  -0.551 6.622  -1.052 -1.106 C7    A1H1X 6  
A1H1X C8    C5  C  0 1 Y N N N N N -10.828 8.941  -1.289 5.455  -0.433 -0.701 C8    A1H1X 7  
A1H1X C10   C6  C  0 1 Y N N N N N -9.715  9.187  0.815  7.433  -1.684 -0.175 C10   A1H1X 8  
A1H1X C15   C7  C  0 1 N N N N N N -21.966 13.103 -2.884 -2.723 1.907  1.966  C15   A1H1X 9  
A1H1X C20   C8  C  0 1 Y N N N N N -22.867 7.903  -3.412 -3.788 -2.930 -1.543 C20   A1H1X 10 
A1H1X C21   C9  C  0 1 Y N N N N N -22.817 8.023  -4.779 -4.713 -3.541 -0.714 C21   A1H1X 11 
A1H1X C22   C10 C  0 1 Y N N N N N -22.123 9.083  -5.303 -5.201 -2.871 0.394  C22   A1H1X 12 
A1H1X C1    C11 C  0 1 N N N N N N -16.235 11.520 -2.545 -0.956 -1.088 0.998  C1    A1H1X 13 
A1H1X OP3   O1  O  0 1 N N N N N N -16.970 10.383 -2.962 -0.712 0.273  1.359  OP3   A1H1X 14 
A1H1X C2    C12 C  0 1 N N R N N N -17.431 9.515  -1.918 -0.319 1.104  0.264  C2    A1H1X 15 
A1H1X C3    C13 C  0 1 N N S N N N -16.785 8.162  -2.118 0.777  2.070  0.722  C3    A1H1X 16 
A1H1X N2    N3  N  0 1 Y N N N N N -15.336 8.249  -1.982 1.964  1.311  1.123  N2    A1H1X 17 
A1H1X NAA   N4  N  0 1 Y N N N N N -14.553 7.964  -3.033 2.254  0.947  2.322  NAA   A1H1X 18 
A1H1X F1    F1  F  0 1 N N N N N N -8.496  9.313  -1.170 6.971  -1.046 -2.411 F1    A1H1X 19 
A1H1X CAA   C14 C  0 1 Y N N N N N -12.074 8.810  0.773  5.912  -1.076 1.577  CAA   A1H1X 20 
A1H1X C9    C15 C  0 1 Y N N N N N -10.903 9.016  1.458  7.078  -1.693 1.165  C9    A1H1X 21 
A1H1X F2    F2  F  0 1 N N N N N N -10.912 9.071  2.797  7.870  -2.311 2.069  F2    A1H1X 22 
A1H1X F3    F3  F  0 1 N N N N N N -8.584  9.394  1.500  8.573  -2.289 -0.575 F3    A1H1X 23 
A1H1X C11   C16 C  0 1 Y N N N N N -14.593 8.605  -0.929 2.939  0.874  0.294  C11   A1H1X 24 
A1H1X C12   C17 C  0 1 N N R N N N -18.943 9.347  -2.045 -1.526 1.907  -0.227 C12   A1H1X 25 
A1H1X C14   C18 C  0 1 N N S N N N -21.705 11.982 -1.859 -3.797 0.976  1.379  C14   A1H1X 26 
A1H1X C16   C19 C  0 1 N N N N N N -23.379 13.215 -2.324 -3.338 3.027  1.109  C16   A1H1X 27 
A1H1X "C5'" C20 C  0 1 N N S N N N -23.220 11.800 -1.786 -4.654 2.234  1.157  "C5'" A1H1X 28 
A1H1X "O5'" O2  O  0 1 N N N N N N -23.827 11.575 -0.543 -5.482 2.566  2.274  "O5'" A1H1X 29 
A1H1X C18   C21 C  0 1 Y N N N N N -21.522 9.853  -3.146 -3.834 -0.976 -0.151 C18   A1H1X 30 
A1H1X C19   C22 C  0 1 Y N N N N N -22.242 8.807  -2.578 -3.345 -1.650 -1.262 C19   A1H1X 31 
A1H1X CL1   CL1 CL 0 0 N N N N N N -23.745 6.573  -2.737 -3.178 -3.773 -2.932 CL1   A1H1X 32 
A1H1X CL2   CL2 CL 0 0 N N N N N N -22.053 9.255  -7.033 -6.361 -3.641 1.431  CL2   A1H1X 33 
A1H1X C23   C23 C  0 1 Y N N N N N -21.483 10.010 -4.520 -4.766 -1.589 0.676  C23   A1H1X 34 
A1H1X O6    O3  O  0 1 N N N N N N -19.197 11.439 -0.953 -2.716 0.783  -1.927 O6    A1H1X 35 
A1H1X "O2'" O4  O  0 1 N N N N N N -19.444 8.366  -1.128 -1.119 2.779  -1.283 "O2'" A1H1X 36 
A1H1X "C2'" C24 C  0 1 N N R N N N -18.880 7.064  -1.343 -0.130 3.737  -0.900 "C2'" A1H1X 37 
A1H1X "C3'" C25 C  0 1 N N N N N N -19.524 6.101  -0.354 0.206  4.629  -2.097 "C3'" A1H1X 38 
A1H1X "O3'" O5  O  0 1 N N N N N N -20.907 5.942  -0.623 -0.944 5.398  -2.456 "O3'" A1H1X 39 
A1H1X "C1'" C26 C  0 1 N N R N N N -17.377 7.139  -1.151 1.134  3.006  -0.437 "C1'" A1H1X 40 
A1H1X "O4'" O6  O  0 1 N N N N N N -17.093 7.523  0.195  1.668  2.242  -1.520 "O4'" A1H1X 41 
A1H1X H6    H1  H  0 1 N N N N N N -10.786 8.906  -2.368 4.824  0.059  -1.426 H6    A1H1X 42 
A1H1X H11   H2  H  0 1 N N N N N N -21.915 12.782 -3.935 -2.827 2.072  3.039  H11   A1H1X 43 
A1H1X H12   H3  H  0 1 N N N N N N -21.347 14.002 -2.745 -1.707 1.641  1.674  H12   A1H1X 44 
A1H1X H18   H4  H  0 1 N N N N N N -23.308 7.306  -5.420 -5.053 -4.542 -0.933 H18   A1H1X 45 
A1H1X H2    H5  H  0 1 N N N N N N -15.936 12.107 -3.426 -0.024 -1.549 0.672  H2    A1H1X 46 
A1H1X H3    H6  H  0 1 N N N N N N -16.861 12.140 -1.887 -1.347 -1.628 1.860  H3    A1H1X 47 
A1H1X H1    H7  H  0 1 N N N N N N -15.337 11.196 -1.998 -1.683 -1.124 0.187  H1    A1H1X 48 
A1H1X H4    H8  H  0 1 N N N N N N -17.178 9.914  -0.924 0.059  0.482  -0.547 H4    A1H1X 49 
A1H1X H5    H9  H  0 1 N N N N N N -17.019 7.827  -3.139 0.416  2.656  1.568  H5    A1H1X 50 
A1H1X H7    H10 H  0 1 N N N N N N -13.004 8.676  1.305  5.636  -1.083 2.622  H7    A1H1X 51 
A1H1X H8    H11 H  0 1 N N N N N N -14.943 8.890  0.052  2.995  1.015  -0.775 H8    A1H1X 52 
A1H1X H9    H12 H  0 1 N N N N N N -19.175 9.045  -3.077 -1.930 2.497  0.596  H9    A1H1X 53 
A1H1X H10   H13 H  0 1 N N N N N N -21.315 12.399 -0.919 -4.218 0.282  2.106  H10   A1H1X 54 
A1H1X H13   H14 H  0 1 N N N N N N -23.504 13.987 -1.550 -3.388 3.989  1.619  H13   A1H1X 55 
A1H1X H14   H15 H  0 1 N N N N N N -24.165 13.329 -3.085 -2.907 3.098  0.110  H14   A1H1X 56 
A1H1X H15   H16 H  0 1 N N N N N N -23.548 11.070 -2.541 -5.197 2.231  0.212  H15   A1H1X 57 
A1H1X H16   H17 H  0 1 N N N N N N -23.683 10.674 -0.278 -6.023 3.356  2.140  H16   A1H1X 58 
A1H1X H17   H18 H  0 1 N N N N N N -22.310 8.705  -1.505 -2.620 -1.176 -1.907 H17   A1H1X 59 
A1H1X H19   H19 H  0 1 N N N N N N -20.961 10.843 -4.966 -5.148 -1.067 1.541  H19   A1H1X 60 
A1H1X H20   H20 H  0 1 N N N N N N -19.094 6.722  -2.366 -0.515 4.351  -0.086 H20   A1H1X 61 
A1H1X H21   H21 H  0 1 N N N N N N -19.028 5.122  -0.431 1.023  5.300  -1.832 H21   A1H1X 62 
A1H1X H22   H22 H  0 1 N N N N N N -19.399 6.496  0.665  0.506  4.007  -2.941 H22   A1H1X 63 
A1H1X H23   H23 H  0 1 N N N N N N -21.285 5.338  0.006  -0.803 5.988  -3.210 H23   A1H1X 64 
A1H1X H24   H24 H  0 1 N N N N N N -16.939 6.153  -1.365 1.874  3.733  -0.103 H24   A1H1X 65 
A1H1X H25   H25 H  0 1 N N N N N N -17.463 6.884  0.792  1.917  2.772  -2.290 H25   A1H1X 66 
# 
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 
A1H1X CL2   C22   SING N N 1  
A1H1X C22   C21   DOUB Y N 2  
A1H1X C22   C23   SING Y N 3  
A1H1X C21   C20   SING Y N 4  
A1H1X C23   C18   DOUB Y N 5  
A1H1X C20   CL1   SING N N 6  
A1H1X C20   C19   DOUB Y N 7  
A1H1X C18   C19   SING Y N 8  
A1H1X C18   N1    SING N N 9  
A1H1X NAA   N3    DOUB Y N 10 
A1H1X NAA   N2    SING Y N 11 
A1H1X OP3   C1    SING N N 12 
A1H1X OP3   C2    SING N N 13 
A1H1X C15   C16   SING N N 14 
A1H1X C15   C14   SING N N 15 
A1H1X N3    C4    SING Y N 16 
A1H1X C16   "C5'" SING N N 17 
A1H1X N1    C14   SING N N 18 
A1H1X N1    C6    SING N N 19 
A1H1X C3    N2    SING N N 20 
A1H1X C3    C2    SING N N 21 
A1H1X C3    "C1'" SING N N 22 
A1H1X C12   C2    SING N N 23 
A1H1X C12   C6    SING N N 24 
A1H1X C12   "O2'" SING N N 25 
A1H1X N2    C11   SING Y N 26 
A1H1X C14   "C5'" SING N N 27 
A1H1X "C5'" "O5'" SING N N 28 
A1H1X C6    O6    DOUB N N 29 
A1H1X C4    C11   DOUB Y N 30 
A1H1X C4    C5    SING N N 31 
A1H1X "C2'" "C1'" SING N N 32 
A1H1X "C2'" "O2'" SING N N 33 
A1H1X "C2'" "C3'" SING N N 34 
A1H1X C8    C5    DOUB Y N 35 
A1H1X C8    C7    SING Y N 36 
A1H1X F1    C7    SING N N 37 
A1H1X "C1'" "O4'" SING N N 38 
A1H1X "O3'" "C3'" SING N N 39 
A1H1X C5    CAA   SING Y N 40 
A1H1X C7    C10   DOUB Y N 41 
A1H1X CAA   C9    DOUB Y N 42 
A1H1X C10   C9    SING Y N 43 
A1H1X C10   F3    SING N N 44 
A1H1X C9    F2    SING N N 45 
A1H1X C8    H6    SING N N 46 
A1H1X C15   H11   SING N N 47 
A1H1X C15   H12   SING N N 48 
A1H1X C21   H18   SING N N 49 
A1H1X C1    H2    SING N N 50 
A1H1X C1    H3    SING N N 51 
A1H1X C1    H1    SING N N 52 
A1H1X C2    H4    SING N N 53 
A1H1X C3    H5    SING N N 54 
A1H1X CAA   H7    SING N N 55 
A1H1X C11   H8    SING N N 56 
A1H1X C12   H9    SING N N 57 
A1H1X C14   H10   SING N N 58 
A1H1X C16   H13   SING N N 59 
A1H1X C16   H14   SING N N 60 
A1H1X "C5'" H15   SING N N 61 
A1H1X "O5'" H16   SING N N 62 
A1H1X C19   H17   SING N N 63 
A1H1X C23   H19   SING N N 64 
A1H1X "C2'" H20   SING N N 65 
A1H1X "C3'" H21   SING N N 66 
A1H1X "C3'" H22   SING N N 67 
A1H1X "O3'" H23   SING N N 68 
A1H1X "C1'" H24   SING N N 69 
A1H1X "O4'" H25   SING N N 70 
# 
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 
A1H1X InChI            InChI                1.06  "InChI=1S/C26H25Cl2F3N4O6/c1-40-24-22(34-9-17(32-33-34)11-4-15(29)21(31)16(30)5-11)23(38)20(10-36)41-25(24)26(39)35(18-2-3-19(18)37)14-7-12(27)6-13(28)8-14/h4-9,18-20,22-25,36-38H,2-3,10H2,1H3/t18-,19-,20+,22-,23-,24+,25+/m0/s1" 
A1H1X InChIKey         InChI                1.06  ADYGFYLMWYMRNG-GRVGWMENSA-N                                                                                                                                                                                                          
A1H1X SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CC[C@@H]4O)c5cc(Cl)cc(Cl)c5"                                                                                                                        
A1H1X SMILES           CACTVS               3.385 "CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CC[CH]4O)c5cc(Cl)cc(Cl)c5"                                                                                                                                  
A1H1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@H]3CC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F"                                                                                                                         
A1H1X SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H1X 
_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})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1X "Create component" 2024-01-09 PDBE 
A1H1X "Initial release"  2025-01-29 RCSB 
# 
