data_SXP
# 
_chem_comp.id                                    SXP 
_chem_comp.name                                  "2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 Cl3 F2 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-14 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        645.827 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SXP 
_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        8ITX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
SXP N3  N1  N  0 1 Y N N N N N -3.096  8.387  14.329 -1.399 -0.660 1.211  N3  SXP 1  
SXP C18 C1  C  0 1 N N S N N N -6.562  9.100  13.062 1.977  -1.129 -0.444 C18 SXP 2  
SXP C17 C2  C  0 1 N N R N N N -5.521  8.494  14.025 0.659  -0.433 -0.095 C17 SXP 3  
SXP C16 C3  C  0 1 N N N N N N -5.647  8.428  16.361 1.005  1.903  -0.506 C16 SXP 4  
SXP C15 C4  C  0 1 N N N N N N -5.165  9.387  17.467 1.296  3.209  0.188  C15 SXP 5  
SXP C19 C5  C  0 1 N N R N N N -5.100  9.075  11.218 1.033  -3.293 -0.017 C19 SXP 6  
SXP C20 C6  C  0 1 N N N N N N -4.980  8.569  9.756  0.819  -4.669 -0.651 C20 SXP 7  
SXP C21 C7  C  0 1 N N R N N N -3.973  8.438  12.033 -0.322 -2.683 0.349  C21 SXP 8  
SXP C22 C8  C  0 1 N N S N N N -4.142  8.931  13.485 -0.103 -1.281 0.927  C22 SXP 9  
SXP C23 C9  C  0 1 Y N N N N N -2.752  7.050  14.559 -2.528 -0.821 0.484  C23 SXP 10 
SXP C24 C10 C  0 1 Y N N N N N -1.747  7.114  15.506 -3.486 -0.073 1.105  C24 SXP 11 
SXP C34 C11 C  0 1 Y N N N N N -9.160  10.690 12.447 4.597  0.449  -0.129 C34 SXP 12 
SXP C27 C12 C  0 1 Y N N N N N 0.769   5.274  17.548 -7.083 1.028  1.046  C27 SXP 13 
SXP C33 C13 C  0 1 N N N N N N -10.608 6.588  14.767 3.126  0.995  -4.831 C33 SXP 14 
SXP O5  O1  O  0 1 N N N N N N -4.697  10.467 17.190 1.428  3.238  1.389  O5  SXP 15 
SXP O6  O2  O  0 1 N N N N N N -5.748  9.196  15.209 0.933  0.855  0.462  O6  SXP 16 
SXP C31 C14 C  0 1 Y N N N N N -7.947  8.667  13.438 2.706  -0.330 -1.493 C31 SXP 17 
SXP N8  N2  N  0 1 Y N N N N N -9.080  9.419  13.135 3.855  0.349  -1.315 N8  SXP 18 
SXP C39 C15 C  0 1 Y N N N N N -9.478  11.865 13.130 5.035  1.690  0.316  C39 SXP 19 
SXP CL2 CL1 CL 0 0 N N N N N N -9.798  11.841 14.794 4.663  3.120  -0.596 CL2 SXP 20 
SXP C38 C16 C  0 1 Y N N N N N -9.533  13.105 12.468 5.766  1.786  1.485  C38 SXP 21 
SXP C37 C17 C  0 1 Y N N N N N -9.264  13.161 11.091 6.062  0.647  2.212  C37 SXP 22 
SXP C36 C18 C  0 1 Y N N N N N -8.940  11.962 10.431 5.627  -0.591 1.771  C36 SXP 23 
SXP CL1 CL2 CL 0 0 N N N N N N -8.596  11.974 8.758  5.994  -2.016 2.691  CL1 SXP 24 
SXP C35 C19 C  0 1 Y N N N N N -8.881  10.736 11.075 4.891  -0.692 0.606  C35 SXP 25 
SXP N7  N3  N  0 1 Y N N N N N -10.211 8.774  13.601 4.163  0.937  -2.552 N7  SXP 26 
SXP C32 C20 C  0 1 Y N N N N N -9.736  7.631  14.175 3.213  0.591  -3.382 C32 SXP 27 
SXP N6  N4  N  0 1 Y N N N N N -8.316  7.531  14.098 2.335  -0.179 -2.739 N6  SXP 28 
SXP O9  O3  O  0 1 N N N N N N -4.010  7.050  11.959 -1.138 -2.595 -0.821 O9  SXP 29 
SXP O8  O4  O  0 1 N N N N N N -5.958  9.189  8.990  2.086  -5.287 -0.887 O8  SXP 30 
SXP O7  O5  O  0 1 N N N N N N -6.334  8.606  11.754 1.703  -2.439 -0.947 O7  SXP 31 
SXP N5  N5  N  0 1 Y N N N N N -2.322  9.201  15.106 -1.657 0.126  2.196  N5  SXP 32 
SXP N4  N6  N  0 1 Y N N N N N -1.541  8.482  15.802 -2.888 0.496  2.167  N4  SXP 33 
SXP C25 C21 C  0 1 Y N N N N N -0.941  6.047  16.036 -4.904 0.082  0.691  C25 SXP 34 
SXP C30 C22 C  0 1 Y N N N N N -1.010  4.754  15.454 -5.376 -0.577 -0.441 C30 SXP 35 
SXP C29 C23 C  0 1 Y N N N N N -0.159  3.744  15.965 -6.698 -0.435 -0.820 C29 SXP 36 
SXP F1  F1  F  0 1 N N N N N N -0.152  2.548  15.417 -7.158 -1.075 -1.917 F1  SXP 37 
SXP C28 C24 C  0 1 Y N N N N N 0.696   4.002  17.012 -7.551 0.366  -0.078 C28 SXP 38 
SXP CL  CL3 CL 0 0 N N N N N N 1.617   2.815  17.681 -9.211 0.540  -0.557 CL  SXP 39 
SXP F   F2  F  0 1 N N N N N N 1.650   5.521  18.504 -7.918 1.808  1.767  F   SXP 40 
SXP C26 C25 C  0 1 Y N N N N N -0.032  6.320  17.080 -5.764 0.887  1.434  C26 SXP 41 
SXP H25 H1  H  0 1 N N N N N N -6.491  10.197 13.091 2.596  -1.205 0.450  H25 SXP 42 
SXP H24 H2  H  0 1 N N N N N N -5.612  7.401  14.108 0.057  -0.319 -0.997 H24 SXP 43 
SXP H22 H3  H  0 1 N N N N N N -6.626  8.002  16.624 0.055  1.977  -1.034 H22 SXP 44 
SXP H23 H4  H  0 1 N N N N N N -4.920  7.615  16.216 1.801  1.686  -1.219 H23 SXP 45 
SXP O1  O6  O  0 1 N Y N N N N -5.243  9.104  18.456 1.409  4.339  -0.527 O1  SXP 46 
SXP H26 H6  H  0 1 N N N N N N -5.026  10.172 11.248 1.640  -3.397 0.883  H26 SXP 47 
SXP H28 H7  H  0 1 N N N N N N -5.124  7.479  9.728  0.231  -5.292 0.023  H28 SXP 48 
SXP H27 H8  H  0 1 N N N N N N -3.985  8.818  9.358  0.289  -4.555 -1.596 H27 SXP 49 
SXP H30 H9  H  0 1 N N N N N N -3.013  8.815  11.651 -0.815 -3.310 1.092  H30 SXP 50 
SXP H32 H10 H  0 1 N N N N N N -4.094  10.030 13.491 0.477  -1.353 1.847  H32 SXP 51 
SXP H33 H11 H  0 1 N N N N N N -3.176  6.169  14.101 -2.648 -1.420 -0.407 H33 SXP 52 
SXP H38 H12 H  0 1 N N N N N N -11.661 6.888  14.665 3.641  0.255  -5.445 H38 SXP 53 
SXP H36 H13 H  0 1 N N N N N N -10.446 5.634  14.243 2.080  1.052  -5.131 H36 SXP 54 
SXP H37 H14 H  0 1 N N N N N N -10.363 6.467  15.833 3.597  1.969  -4.966 H37 SXP 55 
SXP H41 H15 H  0 1 N N N N N N -9.779  14.004 13.013 6.107  2.750  1.831  H41 SXP 56 
SXP H40 H16 H  0 1 N N N N N N -9.305  14.097 10.554 6.633  0.725  3.125  H40 SXP 57 
SXP H39 H17 H  0 1 N N N N N N -8.626  9.838  10.532 4.551  -1.658 0.263  H39 SXP 58 
SXP H31 H18 H  0 1 N N N N N N -3.300  6.686  12.474 -1.313 -3.447 -1.243 H31 SXP 59 
SXP H29 H19 H  0 1 N N N N N N -5.895  8.887  8.091  2.027  -6.164 -1.288 H29 SXP 60 
SXP H35 H20 H  0 1 N N N N N N -1.693  4.546  14.644 -4.712 -1.202 -1.020 H35 SXP 61 
SXP H34 H21 H  0 1 N N N N N N 0.043   7.310  17.506 -5.401 1.400  2.313  H34 SXP 62 
SXP H2  H22 H  0 1 N N N N N N -4.907  9.797  19.012 1.597  5.152  -0.037 H2  SXP 63 
# 
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 
SXP CL1 C36 SING N N 1  
SXP O8  C20 SING N N 2  
SXP C20 C19 SING N N 3  
SXP C36 C35 DOUB Y N 4  
SXP C36 C37 SING Y N 5  
SXP C35 C34 SING Y N 6  
SXP C37 C38 DOUB Y N 7  
SXP C19 O7  SING N N 8  
SXP C19 C21 SING N N 9  
SXP O7  C18 SING N N 10 
SXP O9  C21 SING N N 11 
SXP C21 C22 SING N N 12 
SXP C34 C39 DOUB Y N 13 
SXP C34 N8  SING N N 14 
SXP C38 C39 SING Y N 15 
SXP C18 C31 SING N N 16 
SXP C18 C17 SING N N 17 
SXP C39 CL2 SING N N 18 
SXP N8  C31 SING Y N 19 
SXP N8  N7  SING Y N 20 
SXP C31 N6  DOUB Y N 21 
SXP C22 C17 SING N N 22 
SXP C22 N3  SING N N 23 
SXP N7  C32 DOUB Y N 24 
SXP C17 O6  SING N N 25 
SXP N6  C32 SING Y N 26 
SXP C32 C33 SING N N 27 
SXP N3  C23 SING Y N 28 
SXP N3  N5  SING Y N 29 
SXP C23 C24 DOUB Y N 30 
SXP N5  N4  DOUB Y N 31 
SXP O6  C16 SING N N 32 
SXP F1  C29 SING N N 33 
SXP C30 C29 DOUB Y N 34 
SXP C30 C25 SING Y N 35 
SXP C24 N4  SING Y N 36 
SXP C24 C25 SING N N 37 
SXP C29 C28 SING Y N 38 
SXP C25 C26 DOUB Y N 39 
SXP C16 C15 SING N N 40 
SXP C28 C27 DOUB Y N 41 
SXP C28 CL  SING N N 42 
SXP C26 C27 SING Y N 43 
SXP O5  C15 DOUB N N 44 
SXP C27 F   SING N N 45 
SXP C18 H25 SING N N 46 
SXP C17 H24 SING N N 47 
SXP C16 H22 SING N N 48 
SXP C16 H23 SING N N 49 
SXP C15 O1  SING N N 50 
SXP C19 H26 SING N N 51 
SXP C20 H28 SING N N 52 
SXP C20 H27 SING N N 53 
SXP C21 H30 SING N N 54 
SXP C22 H32 SING N N 55 
SXP C23 H33 SING N N 56 
SXP C33 H38 SING N N 57 
SXP C33 H36 SING N N 58 
SXP C33 H37 SING N N 59 
SXP C38 H41 SING N N 60 
SXP C37 H40 SING N N 61 
SXP C35 H39 SING N N 62 
SXP O9  H31 SING N N 63 
SXP O8  H29 SING N N 64 
SXP C30 H35 SING N N 65 
SXP C26 H34 SING N N 66 
SXP O1  H2  SING N N 67 
# 
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 
SXP InChI            InChI                1.06  "InChI=1S/C25H21Cl3F2N6O6/c1-10-31-25(36(33-10)17-6-12(26)2-3-13(17)27)24-23(41-9-19(38)39)21(22(40)18(8-37)42-24)35-7-16(32-34-35)11-4-14(29)20(28)15(30)5-11/h2-7,18,21-24,37,40H,8-9H2,1H3,(H,38,39)/t18-,21+,22+,23-,24-/m1/s1" 
SXP InChIKey         InChI                1.06  JCKIKNUEOCOAIU-VLZGJKPMSA-N                                                                                                                                                                                                         
SXP SMILES_CANONICAL CACTVS               3.385 "Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl"                                                                                                                              
SXP SMILES           CACTVS               3.385 "Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5Cl"                                                                                                                                     
SXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(n(n1)c2cc(ccc2Cl)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)OCC(=O)O"                                                                                                                             
SXP SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(n(n1)c2cc(ccc2Cl)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)OCC(=O)O"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           SXP 
_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-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SXP "Create component" 2023-04-14 PDBJ 
SXP "Initial release"  2024-03-27 RCSB 
# 
