data_A1AVL
# 
_chem_comp.id                                    A1AVL 
_chem_comp.name                                  "4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 F2 N4 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-17 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        476.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVL 
_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        9C9O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AVL C13 C1  C 0 1 Y N N N N N -3.599 -10.356 -48.271 -0.564 0.490  -0.986 C13 A1AVL 1  
A1AVL C15 C2  C 0 1 Y N N N N N -2.795 -11.152 -49.069 0.090  -0.692 -0.681 C15 A1AVL 2  
A1AVL C20 C3  C 0 1 Y N N N N N -4.856 -14.244 -53.574 5.667  -0.857 -0.709 C20 A1AVL 3  
A1AVL C21 C4  C 0 1 Y N N N N N -5.042 -15.502 -53.054 6.350  -0.492 0.441  C21 A1AVL 4  
A1AVL C28 C5  C 0 1 Y N N N N N -4.361 -14.731 -50.874 4.266  -0.064 1.546  C28 A1AVL 5  
A1AVL C01 C6  C 0 1 N N N N N N 1.880  -2.143  -47.894 -8.299 0.767  2.131  C01 A1AVL 6  
A1AVL C06 C7  C 0 1 Y N N N N N -0.571 -5.500  -48.133 -6.089 0.344  -0.228 C06 A1AVL 7  
A1AVL C08 C8  C 0 1 Y N N N N N -1.920 -6.691  -46.960 -4.878 -1.401 0.189  C08 A1AVL 8  
A1AVL C11 C9  C 0 1 Y N N N N N -1.955 -8.616  -48.368 -2.658 -0.517 -0.386 C11 A1AVL 9  
A1AVL C12 C10 C 0 1 Y N N N N N -3.179 -9.089  -47.920 -1.937 0.580  -0.837 C12 A1AVL 10 
A1AVL C16 C11 C 0 1 N N N N N N -3.266 -12.553 -49.445 1.585  -0.788 -0.844 C16 A1AVL 11 
A1AVL C18 C12 C 0 1 Y N N N N N -4.180 -13.465 -51.435 3.583  -0.430 0.396  C18 A1AVL 12 
A1AVL C19 C13 C 0 1 Y N N N N N -4.432 -13.227 -52.764 4.286  -0.826 -0.732 C19 A1AVL 13 
A1AVL C27 C14 C 0 1 Y N N N N N -4.805 -15.754 -51.703 5.647  -0.095 1.569  C27 A1AVL 14 
A1AVL C29 C15 C 0 1 Y N N N N N -1.576 -10.672 -49.531 -0.627 -1.785 -0.226 C29 A1AVL 15 
A1AVL C31 C16 C 0 1 Y N N N N N -1.150 -9.400  -49.177 -2.000 -1.699 -0.075 C31 A1AVL 16 
A1AVL F14 F1  F 0 1 N N N N N N -4.797 -10.813 -47.814 0.139  1.557  -1.424 F14 A1AVL 17 
A1AVL F30 F2  F 0 1 N N N N N N -0.791 -11.451 -50.323 0.014  -2.935 0.077  F30 A1AVL 18 
A1AVL N05 N1  N 0 1 N N N N N N 0.285  -4.430  -48.624 -7.211 1.163  -0.357 N05 A1AVL 19 
A1AVL N07 N2  N 0 1 Y N N N N N -1.303 -5.522  -47.017 -6.098 -0.928 0.184  N07 A1AVL 20 
A1AVL N09 N3  N 0 1 Y N N N N N -1.567 -7.398  -48.034 -4.049 -0.428 -0.235 N09 A1AVL 21 
A1AVL N10 N4  N 0 1 Y N N N N N -0.716 -6.645  -48.773 -4.853 0.693  -0.496 N10 A1AVL 22 
A1AVL O03 O1  O 0 1 N N N N N N -0.382 -2.922  -46.590 -8.854 -0.611 -0.085 O03 A1AVL 23 
A1AVL O04 O2  O 0 1 N N N N N N -0.744 -2.036  -48.665 -9.543 1.764  -0.009 O04 A1AVL 24 
A1AVL O17 O3  O 0 1 N N N N N N -3.750 -12.350 -50.723 2.223  -0.399 0.374  O17 A1AVL 25 
A1AVL O22 O4  O 0 1 N N N N N N -5.487 -16.441 -53.991 7.709  -0.522 0.463  O22 A1AVL 26 
A1AVL O24 O5  O 0 1 N N N N N N -5.424 -18.935 -54.821 7.583  1.289  -1.040 O24 A1AVL 27 
A1AVL O25 O6  O 0 1 N N N N N N -6.699 -18.222 -52.652 8.208  1.766  1.182  O25 A1AVL 28 
A1AVL O26 O7  O 0 1 N N N N N N -4.341 -18.262 -52.658 9.756  0.513  -0.079 O26 A1AVL 29 
A1AVL S02 S1  S 0 1 N N N N N N 0.214  -2.879  -47.935 -8.642 0.725  0.350  S02 A1AVL 30 
A1AVL S23 S2  S 0 1 N N N N N N -5.516 -18.023 -53.580 8.365  0.781  0.032  S23 A1AVL 31 
A1AVL H1  H1  H 0 1 N N N N N N -5.044 -14.058 -54.621 6.214  -1.162 -1.589 H1  A1AVL 32 
A1AVL H2  H2  H 0 1 N N N N N N -4.162 -14.910 -49.828 3.718  0.244  2.425  H2  A1AVL 33 
A1AVL H3  H3  H 0 1 N N N N N N 2.561  -2.806  -47.340 -7.994 1.774  2.418  H3  A1AVL 34 
A1AVL H4  H4  H 0 1 N N N N N N 2.250  -2.015  -48.922 -9.198 0.489  2.681  H4  A1AVL 35 
A1AVL H5  H5  H 0 1 N N N N N N 1.836  -1.163  -47.396 -7.498 0.065  2.363  H5  A1AVL 36 
A1AVL H6  H6  H 0 1 N N N N N N -2.592 -7.016  -46.180 -4.587 -2.400 0.477  H6  A1AVL 37 
A1AVL H7  H7  H 0 1 N N N N N N -3.803 -8.466  -47.297 -2.446 1.503  -1.070 H7  A1AVL 38 
A1AVL H8  H8  H 0 1 N N N N N N -4.058 -12.906 -48.767 1.859  -1.815 -1.086 H8  A1AVL 39 
A1AVL H9  H9  H 0 1 N N N N N N -2.433 -13.271 -49.441 1.906  -0.127 -1.649 H9  A1AVL 40 
A1AVL H10 H10 H 0 1 N N N N N N -4.295 -12.236 -53.170 3.754  -1.110 -1.628 H10 A1AVL 41 
A1AVL H11 H11 H 0 1 N N N N N N -4.966 -16.743 -51.301 6.179  0.189  2.465  H11 A1AVL 42 
A1AVL H12 H12 H 0 1 N N N N N N -0.200 -9.025  -49.529 -2.559 -2.552 0.280  H12 A1AVL 43 
A1AVL H13 H13 H 0 1 N N N N N N 1.228  -4.747  -48.518 -7.152 1.990  -0.862 H13 A1AVL 44 
A1AVL H14 H14 H 0 1 N N N N N N -6.386 -18.434 -51.780 8.595  2.636  1.010  H14 A1AVL 45 
# 
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 
A1AVL O24 S23 DOUB N N 1  
A1AVL O22 S23 SING N N 2  
A1AVL O22 C21 SING N N 3  
A1AVL S23 O26 DOUB N N 4  
A1AVL S23 O25 SING N N 5  
A1AVL C20 C21 DOUB Y N 6  
A1AVL C20 C19 SING Y N 7  
A1AVL C21 C27 SING Y N 8  
A1AVL C19 C18 DOUB Y N 9  
A1AVL C27 C28 DOUB Y N 10 
A1AVL C18 C28 SING Y N 11 
A1AVL C18 O17 SING N N 12 
A1AVL O17 C16 SING N N 13 
A1AVL F30 C29 SING N N 14 
A1AVL C29 C31 DOUB Y N 15 
A1AVL C29 C15 SING Y N 16 
A1AVL C16 C15 SING N N 17 
A1AVL C31 C11 SING Y N 18 
A1AVL C15 C13 DOUB Y N 19 
A1AVL N10 C06 DOUB Y N 20 
A1AVL N10 N09 SING Y N 21 
A1AVL O04 S02 DOUB N N 22 
A1AVL N05 C06 SING N N 23 
A1AVL N05 S02 SING N N 24 
A1AVL C11 N09 SING N N 25 
A1AVL C11 C12 DOUB Y N 26 
A1AVL C13 C12 SING Y N 27 
A1AVL C13 F14 SING N N 28 
A1AVL C06 N07 SING Y N 29 
A1AVL N09 C08 SING Y N 30 
A1AVL S02 C01 SING N N 31 
A1AVL S02 O03 DOUB N N 32 
A1AVL N07 C08 DOUB Y N 33 
A1AVL C20 H1  SING N N 34 
A1AVL C28 H2  SING N N 35 
A1AVL C01 H3  SING N N 36 
A1AVL C01 H4  SING N N 37 
A1AVL C01 H5  SING N N 38 
A1AVL C08 H6  SING N N 39 
A1AVL C12 H7  SING N N 40 
A1AVL C16 H8  SING N N 41 
A1AVL C16 H9  SING N N 42 
A1AVL C19 H10 SING N N 43 
A1AVL C27 H11 SING N N 44 
A1AVL C31 H12 SING N N 45 
A1AVL N05 H13 SING N N 46 
A1AVL O25 H14 SING N N 47 
# 
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 
A1AVL SMILES           ACDLabs              12.01 "O=S(=O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1cnc(n1)NS(C)(=O)=O"                                                                                                   
A1AVL InChI            InChI                1.06  "InChI=1S/C16H14F2N4O7S2/c1-30(23,24)21-16-19-9-22(20-16)10-6-14(17)13(15(18)7-10)8-28-11-2-4-12(5-3-11)29-31(25,26)27/h2-7,9H,8H2,1H3,(H,20,21)(H,25,26,27)" 
A1AVL InChIKey         InChI                1.06  OBVUSHOELYWBEI-UHFFFAOYSA-N                                                                                                                                   
A1AVL SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(F)c2"                                                                                             
A1AVL SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(F)c2"                                                                                             
A1AVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(=O)(=O)O)F"                                                                                                 
A1AVL SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(=O)(=O)O)F"                                                                                                 
# 
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 
A1AVL "SYSTEMATIC NAME" ACDLabs              12.01 "4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate"       
A1AVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-[[2,6-bis(fluoranyl)-4-[3-(methylsulfonylamino)-1,2,4-triazol-1-yl]phenyl]methoxy]phenyl] hydrogen sulfate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVL "Create component" 2024-06-17 RCSB 
A1AVL "Initial release"  2025-05-07 RCSB 
# 
