data_A1EBT
# 
_chem_comp.id                                    A1EBT 
_chem_comp.name                                  "[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-oxidanyl-2-phenyl-propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Atropine sulfate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        289.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBT 
_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        9JEA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EBT C10 C1  C 0 1 N N N N N N 114.919 104.769 121.850 2.766  -0.458 1.292  C10 A1EBT 1  
A1EBT C13 C2  C 0 1 N N N N N N 117.359 103.801 120.709 -0.716 -0.211 0.326  C13 A1EBT 2  
A1EBT C15 C3  C 0 1 Y N N N N N 115.865 101.707 120.404 -3.172 -0.140 0.195  C15 A1EBT 3  
A1EBT C17 C4  C 0 1 Y N N N N N 115.058 101.289 121.407 -4.130 0.047  1.174  C17 A1EBT 4  
A1EBT C20 C5  C 0 1 Y N N N N N 114.130 101.239 118.759 -4.405 1.282  -1.285 C20 A1EBT 5  
A1EBT C21 C6  C 0 1 Y N N N N N 113.286 100.802 119.813 -5.361 1.473  -0.305 C21 A1EBT 6  
A1EBT C05 C7  C 0 1 N N R N N N 115.162 106.266 124.270 3.450  0.775  -1.203 C05 A1EBT 7  
A1EBT C06 C8  C 0 1 N N S N N N 113.899 105.163 122.885 4.047  0.344  1.013  C06 A1EBT 8  
A1EBT C07 C9  C 0 1 N N N N N N 114.099 107.363 123.858 3.276  2.128  -0.476 C07 A1EBT 9  
A1EBT C08 C10 C 0 1 N N N N N N 113.255 106.609 122.841 3.670  1.844  0.988  C08 A1EBT 10 
A1EBT C09 C11 C 0 1 N N N N N N 116.493 106.188 123.515 2.126  0.004  -1.085 C09 A1EBT 11 
A1EBT C11 C12 C 0 1 N N S N N N 116.377 105.518 122.038 1.653  0.050  0.371  C11 A1EBT 12 
A1EBT C12 C13 C 0 1 N N N N N N 114.792 104.139 124.656 4.410  -1.396 -0.653 C12 A1EBT 13 
A1EBT C14 C14 C 0 1 N N S N N N 117.287 102.211 120.721 -1.979 -1.020 0.467  C14 A1EBT 14 
A1EBT C16 C15 C 0 1 N N N N N N 118.345 101.613 119.703 -1.959 -2.176 -0.534 C16 A1EBT 15 
A1EBT C18 C16 C 0 1 Y N N N N N 115.390 101.684 119.031 -3.311 0.475  -1.035 C18 A1EBT 16 
A1EBT C19 C17 C 0 1 Y N N N N N 113.749 100.827 121.129 -5.225 0.854  0.924  C19 A1EBT 17 
A1EBT N04 N1  N 0 1 N N N N N N 114.374 105.272 124.108 4.457  0.048  -0.385 N04 A1EBT 18 
A1EBT O01 O1  O 0 1 N N N N N N 117.323 104.558 121.988 0.479  -0.790 0.524  O01 A1EBT 19 
A1EBT O02 O2  O 0 1 N N N N N N 117.440 104.387 119.673 -0.778 0.960  0.034  O02 A1EBT 20 
A1EBT O03 O3  O 0 1 N N N N N N 119.512 102.382 119.802 -0.896 -3.073 -0.205 O03 A1EBT 21 
A1EBT H1  H1  H 0 1 N N N N N N 114.522 105.025 120.856 2.947  -1.515 1.097  H1  A1EBT 22 
A1EBT H2  H2  H 0 1 N N N N N N 115.076 103.682 121.913 2.469  -0.322 2.332  H2  A1EBT 23 
A1EBT H3  H3  H 0 1 N N N N N N 115.415 101.308 122.426 -4.024 -0.437 2.133  H3  A1EBT 24 
A1EBT H4  H4  H 0 1 N N N N N N 113.774 101.219 117.740 -4.514 1.762  -2.246 H4  A1EBT 25 
A1EBT H5  H5  H 0 1 N N N N N N 112.288 100.451 119.597 -6.216 2.104  -0.500 H5  A1EBT 26 
A1EBT H6  H6  H 0 1 N N N N N N 115.392 106.423 125.334 3.771  0.900  -2.237 H6  A1EBT 27 
A1EBT H7  H7  H 0 1 N N N N N N 113.074 104.437 122.848 4.836  0.120  1.731  H7  A1EBT 28 
A1EBT H8  H8  H 0 1 N N N N N N 114.584 108.241 123.405 3.937  2.879  -0.908 H8  A1EBT 29 
A1EBT H9  H9  H 0 1 N N N N N N 113.497 107.682 124.721 2.239  2.459  -0.534 H9  A1EBT 30 
A1EBT H10 H10 H 0 1 N N N N N N 113.343 107.055 121.839 2.827  2.034  1.652  H10 A1EBT 31 
A1EBT H11 H11 H 0 1 N N N N N N 112.197 106.584 123.140 4.526  2.454  1.276  H11 A1EBT 32 
A1EBT H12 H12 H 0 1 N N N N N N 117.195 105.588 124.113 1.374  0.469  -1.723 H12 A1EBT 33 
A1EBT H13 H13 H 0 1 N N N N N N 116.887 107.209 123.402 2.277  -1.031 -1.394 H13 A1EBT 34 
A1EBT H14 H14 H 0 1 N N N N N N 116.489 106.296 121.269 1.401  1.076  0.638  H14 A1EBT 35 
A1EBT H15 H15 H 0 1 N N N N N N 115.167 104.338 125.671 3.405  -1.769 -0.457 H15 A1EBT 36 
A1EBT H16 H16 H 0 1 N N N N N N 113.956 103.426 124.708 4.670  -1.581 -1.695 H16 A1EBT 37 
A1EBT H17 H17 H 0 1 N N N N N N 115.600 103.712 124.044 5.120  -1.909 -0.005 H17 A1EBT 38 
A1EBT H18 H18 H 0 1 N N N N N N 117.559 101.870 121.731 -2.044 -1.417 1.480  H18 A1EBT 39 
A1EBT H19 H19 H 0 1 N N N N N N 117.949 101.663 118.678 -2.909 -2.708 -0.494 H19 A1EBT 40 
A1EBT H20 H20 H 0 1 N N N N N N 118.563 100.566 119.961 -1.804 -1.784 -1.539 H20 A1EBT 41 
A1EBT H21 H21 H 0 1 N N N N N N 116.032 102.018 118.229 -2.564 0.325  -1.801 H21 A1EBT 42 
A1EBT H22 H22 H 0 1 N N N N N N 113.110 100.495 121.934 -5.971 1.003  1.690  H22 A1EBT 43 
A1EBT H24 H24 H 0 1 N N N N N N 119.285 103.305 119.798 -0.824 -3.832 -0.799 H24 A1EBT 44 
# 
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 
A1EBT C20 C18 DOUB Y N 1  
A1EBT C20 C21 SING Y N 2  
A1EBT C18 C15 SING Y N 3  
A1EBT O02 C13 DOUB N N 4  
A1EBT C16 O03 SING N N 5  
A1EBT C16 C14 SING N N 6  
A1EBT C21 C19 DOUB Y N 7  
A1EBT C15 C14 SING N N 8  
A1EBT C15 C17 DOUB Y N 9  
A1EBT C13 C14 SING N N 10 
A1EBT C13 O01 SING N N 11 
A1EBT C19 C17 SING Y N 12 
A1EBT C10 C11 SING N N 13 
A1EBT C10 C06 SING N N 14 
A1EBT O01 C11 SING N N 15 
A1EBT C11 C09 SING N N 16 
A1EBT C08 C06 SING N N 17 
A1EBT C08 C07 SING N N 18 
A1EBT C06 N04 SING N N 19 
A1EBT C09 C05 SING N N 20 
A1EBT C07 C05 SING N N 21 
A1EBT N04 C05 SING N N 22 
A1EBT N04 C12 SING N N 23 
A1EBT C10 H1  SING N N 24 
A1EBT C10 H2  SING N N 25 
A1EBT C17 H3  SING N N 26 
A1EBT C20 H4  SING N N 27 
A1EBT C21 H5  SING N N 28 
A1EBT C05 H6  SING N N 29 
A1EBT C06 H7  SING N N 30 
A1EBT C07 H8  SING N N 31 
A1EBT C07 H9  SING N N 32 
A1EBT C08 H10 SING N N 33 
A1EBT C08 H11 SING N N 34 
A1EBT C09 H12 SING N N 35 
A1EBT C09 H13 SING N N 36 
A1EBT C11 H14 SING N N 37 
A1EBT C12 H15 SING N N 38 
A1EBT C12 H16 SING N N 39 
A1EBT C12 H17 SING N N 40 
A1EBT C14 H18 SING N N 41 
A1EBT C16 H19 SING N N 42 
A1EBT C16 H20 SING N N 43 
A1EBT C18 H21 SING N N 44 
A1EBT C19 H22 SING N N 45 
A1EBT O03 H24 SING N N 46 
# 
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 
A1EBT InChI            InChI                1.06  "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1" 
A1EBT InChIKey         InChI                1.06  RKUNBYITZUJHSG-QKPAOTATSA-N                                                                                                           
A1EBT SMILES_CANONICAL CACTVS               3.385 "CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3"                                                                                
A1EBT SMILES           CACTVS               3.385 "CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3"                                                                                      
A1EBT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3"                                                                                     
A1EBT SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EBT 
_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        "[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBT "Create component" 2024-09-10 PDBC 
A1EBT "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBT 
_pdbx_chem_comp_synonyms.name         "Atropine sulfate" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
