PDBx/mmCIF: j5wDownload

data_J5W
# 
_chem_comp.id                                    J5W 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 F N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-02-01 
_chem_comp.pdbx_modified_date                    2019-07-05 
_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                        431.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J5W 
_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        6QLT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
J5W C20  C1  C 0 1 Y N N -12.556 8.573  0.449  -5.046 -0.516 0.224  C20  J5W 1  
J5W C21  C2  C 0 1 Y N N -11.280 8.775  -0.094 -4.873 -1.395 1.290  C21  J5W 2  
J5W C22  C3  C 0 1 Y N N -10.150 9.123  0.625  -5.971 -2.003 1.866  C22  J5W 3  
J5W C24  C4  C 0 1 Y N N -11.463 9.022  2.562  -7.421 -0.869 0.327  C24  J5W 4  
J5W C28  C5  C 0 1 N N R -17.961 9.065  -1.252 0.269  -0.398 -0.497 C28  J5W 5  
J5W C01  C6  C 0 1 N N N -24.667 9.054  -5.824 8.460  -0.468 -0.258 C01  J5W 6  
J5W C02  C7  C 0 1 Y N N -23.635 9.343  -4.886 6.990  -0.788 -0.168 C02  J5W 7  
J5W C03  C8  C 0 1 Y N N -23.099 8.326  -4.135 6.581  -2.043 0.244  C03  J5W 8  
J5W C04  C9  C 0 1 Y N N -22.135 8.562  -3.176 5.235  -2.339 0.329  C04  J5W 9  
J5W C05  C10 C 0 1 Y N N -23.177 10.649 -4.582 6.053  0.177  -0.491 C05  J5W 10 
J5W C06  C11 C 0 1 Y N N -22.193 10.906 -3.607 4.705  -0.112 -0.409 C06  J5W 11 
J5W C07  C12 C 0 1 Y N N -21.676 9.863  -2.855 4.291  -1.374 -0.000 C07  J5W 12 
J5W C09  C13 C 0 1 N N S -19.398 8.747  -1.645 1.785  -0.198 -0.415 C09  J5W 13 
J5W C11  C14 C 0 1 N N R -19.301 6.426  -0.718 1.525  2.104  0.204  C11  J5W 14 
J5W C12  C15 C 0 1 N N N -20.063 5.565  0.324  1.925  3.126  1.270  C12  J5W 15 
J5W C14  C16 C 0 1 N N R -17.811 6.593  -0.345 -0.002 1.997  0.147  C14  J5W 16 
J5W C16  C17 C 0 1 N N S -17.138 7.712  -1.360 -0.393 0.930  -0.879 C16  J5W 17 
J5W C18  C18 C 0 1 Y N N -15.097 8.318  -0.059 -2.560 -0.019 -0.046 C18  J5W 18 
J5W C19  C19 C 0 1 Y N N -13.723 8.208  -0.324 -3.869 0.136  -0.402 C19  J5W 19 
J5W C23  C20 C 0 1 Y N N -10.239 9.224  1.990  -7.242 -1.741 1.386  C23  J5W 20 
J5W C25  C21 C 0 1 Y N N -12.571 8.682  1.784  -6.330 -0.254 -0.257 C25  J5W 21 
J5W F30  F1  F 0 1 N N N -13.682 8.478  2.458  -6.505 0.597  -1.291 F30  J5W 22 
J5W N17  N1  N 0 1 Y N N -15.781 7.825  -1.157 -1.849 0.767  -0.886 N17  J5W 23 
J5W N26  N2  N 0 1 Y N N -13.689 7.647  -1.603 -3.877 0.997  -1.436 N26  J5W 24 
J5W N27  N3  N 0 1 Y N N -14.839 7.432  -2.050 -2.666 1.348  -1.692 N27  J5W 25 
J5W O10  O1  O 0 1 N N N -19.976 7.744  -0.763 2.078  0.829  0.534  O10  J5W 26 
J5W O13  O2  O 0 1 N N N -21.384 5.297  -0.230 3.342  3.312  1.243  O13  J5W 27 
J5W O15  O3  O 0 1 N N N -17.728 7.055  0.895  -0.502 1.629  1.434  O15  J5W 28 
J5W O29  O4  O 0 1 N N N -17.468 9.903  -2.252 -0.030 -1.384 -1.486 O29  J5W 29 
J5W S08  S1  S 0 1 N N N -20.375 10.161 -1.651 2.572  -1.747 0.106  S08  J5W 30 
J5W H211 H1  H 0 0 N N N -11.169 8.649  -1.161 -3.882 -1.601 1.666  H211 J5W 31 
J5W H221 H2  H 0 0 N N N -9.214  9.312  0.120  -5.838 -2.684 2.693  H221 J5W 32 
J5W H241 H3  H 0 0 N N N -11.575 9.127  3.631  -8.415 -0.669 -0.044 H241 J5W 33 
J5W H281 H4  H 0 0 N N N -17.895 9.488  -0.239 -0.107 -0.727 0.471  H281 J5W 34 
J5W H012 H5  H 0 0 N N N -24.222 8.856  -6.810 8.805  -0.072 0.697  H012 J5W 35 
J5W H013 H6  H 0 0 N N N -25.228 8.168  -5.491 9.015  -1.376 -0.498 H013 J5W 36 
J5W H011 H7  H 0 0 N N N -25.349 9.914  -5.895 8.623  0.274  -1.040 H011 J5W 37 
J5W H031 H8  H 0 0 N N N -23.441 7.315  -4.299 7.315  -2.793 0.500  H031 J5W 38 
J5W H041 H9  H 0 0 N N N -21.713 7.720  -2.648 4.916  -3.319 0.651  H041 J5W 39 
J5W H051 H10 H 0 0 N N N -23.601 11.484 -5.121 6.376  1.158  -0.809 H051 J5W 40 
J5W H061 H11 H 0 0 N N N -21.842 11.915 -3.446 3.974  0.642  -0.662 H061 J5W 41 
J5W H091 H12 H 0 0 N N N -19.400 8.367  -2.677 2.167  0.092  -1.394 H091 J5W 42 
J5W H111 H13 H 0 0 N N N -19.370 5.938  -1.701 1.903  2.425  -0.767 H111 J5W 43 
J5W H122 H14 H 0 0 N N N -19.527 4.620  0.498  1.430  4.076  1.067  H122 J5W 44 
J5W H121 H15 H 0 0 N N N -20.155 6.114  1.273  1.625  2.762  2.253  H121 J5W 45 
J5W H141 H16 H 0 0 N N N -17.285 5.637  -0.486 -0.424 2.958  -0.146 H141 J5W 46 
J5W H161 H17 H 0 0 N N N -17.312 7.329  -2.376 -0.055 1.234  -1.870 H161 J5W 47 
J5W H181 H18 H 0 0 N N N -15.541 8.716  0.841  -2.172 -0.639 0.748  H181 J5W 48 
J5W H231 H19 H 0 0 N N N -9.372  9.455  2.591  -8.097 -2.219 1.840  H231 J5W 49 
J5W H131 H20 H 0 0 N N N -21.884 4.769  0.382  3.667  3.948  1.895  H131 J5W 50 
J5W H151 H21 H 0 0 N N N -18.110 6.425  1.494  -0.287 2.259  2.135  H151 J5W 51 
J5W H291 H22 H 0 0 N N N -16.568 10.135 -2.056 0.361  -2.251 -1.309 H291 J5W 52 
# 
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 
J5W C01 C02  SING N N 1  
J5W C02 C05  DOUB Y N 2  
J5W C02 C03  SING Y N 3  
J5W C05 C06  SING Y N 4  
J5W C03 C04  DOUB Y N 5  
J5W C06 C07  DOUB Y N 6  
J5W C04 C07  SING Y N 7  
J5W C07 S08  SING N N 8  
J5W O29 C28  SING N N 9  
J5W N27 N26  DOUB Y N 10 
J5W N27 N17  SING Y N 11 
J5W S08 C09  SING N N 12 
J5W C09 C28  SING N N 13 
J5W C09 O10  SING N N 14 
J5W N26 C19  SING Y N 15 
J5W C16 C28  SING N N 16 
J5W C16 N17  SING N N 17 
J5W C16 C14  SING N N 18 
J5W N17 C18  SING Y N 19 
J5W O10 C11  SING N N 20 
J5W C11 C14  SING N N 21 
J5W C11 C12  SING N N 22 
J5W C14 O15  SING N N 23 
J5W C19 C18  DOUB Y N 24 
J5W C19 C20  SING N N 25 
J5W O13 C12  SING N N 26 
J5W C21 C20  DOUB Y N 27 
J5W C21 C22  SING Y N 28 
J5W C20 C25  SING Y N 29 
J5W C22 C23  DOUB Y N 30 
J5W C25 F30  SING N N 31 
J5W C25 C24  DOUB Y N 32 
J5W C23 C24  SING Y N 33 
J5W C21 H211 SING N N 34 
J5W C22 H221 SING N N 35 
J5W C24 H241 SING N N 36 
J5W C28 H281 SING N N 37 
J5W C01 H012 SING N N 38 
J5W C01 H013 SING N N 39 
J5W C01 H011 SING N N 40 
J5W C03 H031 SING N N 41 
J5W C04 H041 SING N N 42 
J5W C05 H051 SING N N 43 
J5W C06 H061 SING N N 44 
J5W C09 H091 SING N N 45 
J5W C11 H111 SING N N 46 
J5W C12 H122 SING N N 47 
J5W C12 H121 SING N N 48 
J5W C14 H141 SING N N 49 
J5W C16 H161 SING N N 50 
J5W C18 H181 SING N N 51 
J5W C23 H231 SING N N 52 
J5W O13 H131 SING N N 53 
J5W O15 H151 SING N N 54 
J5W O29 H291 SING N N 55 
# 
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 
J5W InChI            InChI                1.03  "InChI=1S/C21H22FN3O4S/c1-12-6-8-13(9-7-12)30-21-20(28)18(19(27)17(11-26)29-21)25-10-16(23-24-25)14-4-2-3-5-15(14)22/h2-10,17-21,26-28H,11H2,1H3/t17-,18+,19+,20-,21+/m1/s1" 
J5W InChIKey         InChI                1.03  SPWDDLPVHYIRJF-IFLJBQAJSA-N                                                                                                                                                  
J5W SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccccc4F)cc1"                                                                                                     
J5W SMILES           CACTVS               3.385 "Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4F)cc1"                                                                                                            
J5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccccc4F)O"                                                                                                    
J5W SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccccc4F)O"                                                                                                                         
# 
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 
J5W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J5W "Create component" 2019-02-01 EBI  
J5W "Initial release"  2019-07-10 RCSB 
#