data_ZHW
# 
_chem_comp.id                                    ZHW 
_chem_comp.name                                  "(1R)-1-amino-2,3-dihydro-1H-inden-4-yl sulfurofluoridate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 F N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-10 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        231.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZHW 
_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        8GH7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ZHW C05 C1  C 0 1 Y N N N N N 24.341 17.223 62.379 -0.198 -0.740 0.533  C05 ZHW 1  
ZHW C06 C2  C 0 1 Y N N N N N 23.417 17.904 61.575 0.876  0.099  0.261  C06 ZHW 2  
ZHW C07 C3  C 0 1 Y N N N N N 23.551 17.871 60.184 2.053  -0.428 -0.232 C07 ZHW 3  
ZHW C08 C4  C 0 1 N N R N N N 22.417 18.709 59.549 3.061  0.681  -0.444 C08 ZHW 4  
ZHW C33 C5  C 0 1 N N N N N N 21.391 18.877 60.652 2.234  1.984  -0.443 C33 ZHW 5  
ZHW C34 C6  C 0 1 N N N N N N 22.185 18.750 61.929 1.011  1.599  0.415  C34 ZHW 6  
ZHW C35 C7  C 0 1 Y N N N N N 24.601 17.166 59.570 2.159  -1.791 -0.454 C35 ZHW 7  
ZHW C36 C8  C 0 1 Y N N N N N 25.515 16.486 60.371 1.092  -2.627 -0.185 C36 ZHW 8  
ZHW C37 C9  C 0 1 Y N N N N N 25.380 16.516 61.774 -0.085 -2.105 0.314  C37 ZHW 9  
ZHW N09 N1  N 0 1 N N N Y Y N 22.959 20.022 59.274 4.040  0.697  0.651  N09 ZHW 10 
ZHW O02 O1  O 0 1 N N N N N N 25.363 17.537 66.110 -2.159 -0.710 -1.144 O02 ZHW 11 
ZHW O03 O2  O 0 1 N N N N N N 24.967 19.471 64.899 -3.601 0.360  0.594  O03 ZHW 12 
ZHW O04 O3  O 0 1 N N N N N N 24.203 17.243 63.776 -1.357 -0.225 1.018  O04 ZHW 13 
ZHW S01 S1  S 0 1 N N N N N N 25.349 18.028 64.681 -2.351 0.186  -0.059 S01 ZHW 14 
ZHW H1  H1  H 0 1 N N N N N N 21.995 18.217 58.660 3.567  0.555  -1.402 H1  ZHW 15 
ZHW H2  H2  H 0 1 N N N N N N 20.911 19.865 60.589 2.793  2.797  0.021  H2  ZHW 16 
ZHW H3  H3  H 0 1 N N N N N N 20.623 18.092 60.592 1.929  2.251  -1.455 H3  ZHW 17 
ZHW H4  H4  H 0 1 N N N N N N 22.493 19.743 62.289 0.116  2.100  0.045  H4  ZHW 18 
ZHW H5  H5  H 0 1 N N N N N N 21.586 18.249 62.704 1.185  1.858  1.460  H5  ZHW 19 
ZHW H6  H6  H 0 1 N N N N N N 24.697 17.152 58.494 3.080  -2.203 -0.841 H6  ZHW 20 
ZHW H7  H7  H 0 1 N N N N N N 26.327 15.936 59.918 1.181  -3.689 -0.360 H7  ZHW 21 
ZHW H8  H8  H 0 1 N N N N N N 26.091 15.984 62.389 -0.919 -2.757 0.525  H8  ZHW 22 
ZHW H9  H9  H 0 1 N N N Y Y N 22.252 20.595 58.861 4.555  -0.170 0.688  H9  ZHW 23 
ZHW H10 H10 H 0 1 N Y N Y Y N 23.270 20.440 60.128 4.663  1.485  0.568  H10 ZHW 24 
ZHW F1  F1  F 0 1 N Y N N N N 26.955 17.791 64.545 -1.907 1.641  -0.586 F1  ZHW 25 
# 
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 
ZHW N09 C08 SING N N 1  
ZHW C08 C07 SING N N 2  
ZHW C08 C33 SING N N 3  
ZHW C35 C07 DOUB Y N 4  
ZHW C35 C36 SING Y N 5  
ZHW C07 C06 SING Y N 6  
ZHW C36 C37 DOUB Y N 7  
ZHW C33 C34 SING N N 8  
ZHW C06 C34 SING N N 9  
ZHW C06 C05 DOUB Y N 10 
ZHW C37 C05 SING Y N 11 
ZHW C05 O04 SING N N 12 
ZHW O04 S01 SING N N 13 
ZHW S01 O03 DOUB N N 14 
ZHW S01 O02 DOUB N N 15 
ZHW C08 H1  SING N N 16 
ZHW C33 H2  SING N N 17 
ZHW C33 H3  SING N N 18 
ZHW C34 H4  SING N N 19 
ZHW C34 H5  SING N N 20 
ZHW C35 H6  SING N N 21 
ZHW C36 H7  SING N N 22 
ZHW C37 H8  SING N N 23 
ZHW N09 H9  SING N N 24 
ZHW N09 H10 SING N N 25 
ZHW S01 F1  SING N N 26 
# 
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 
ZHW SMILES           ACDLabs              12.01 "FS(=O)(=O)Oc1cccc2c1CCC2N"                                                               
ZHW InChI            InChI                1.06  "InChI=1S/C9H10FNO3S/c10-15(12,13)14-9-3-1-2-6-7(9)4-5-8(6)11/h1-3,8H,4-5,11H2/t8-/m1/s1" 
ZHW InChIKey         InChI                1.06  RYLHEHRDZCXSQL-MRVPVSSYSA-N                                                               
ZHW SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CCc2c(O[S](F)(=O)=O)cccc12"                                                      
ZHW SMILES           CACTVS               3.385 "N[CH]1CCc2c(O[S](F)(=O)=O)cccc12"                                                        
ZHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)OS(=O)(=O)F)CC[C@H]2N"                                                       
ZHW SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)OS(=O)(=O)F)CCC2N"                                                           
# 
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 
ZHW "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1-amino-2,3-dihydro-1H-inden-4-yl sulfurofluoridate"      
ZHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R})-1-azanyl-4-fluorosulfonyloxy-2,3-dihydro-1~{H}-indene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZHW "Create component" 2023-03-10 RCSB 
ZHW "Initial release"  2023-07-05 RCSB 
ZHW "Modify formula"   2023-07-05 RCSB 
ZHW "Modify backbone"  2023-11-03 PDBE 
# 
