data_A1EDX
# 
_chem_comp.id                                    A1EDX 
_chem_comp.name                                  Idramantone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1S,3R)-5-oxidanyladamantan-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        166.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDX 
_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        9JYT 
_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 
A1EDX C4  C1  C 0 1 N N N N N N 39.823 -15.863 15.722 0.660  1.307  -1.279 C4  A1EDX 1  
A1EDX C5  C2  C 0 1 N N R N N N 39.811 -16.226 14.228 0.795  -0.220 -1.281 C5  A1EDX 2  
A1EDX C6  C3  C 0 1 N N N N N N 39.548 -14.962 13.392 -0.604 -0.847 -1.242 C6  A1EDX 3  
A1EDX C7  C4  C 0 1 N N N N N N 38.678 -17.201 14.025 1.520  -0.613 -0.004 C7  A1EDX 4  
A1EDX C8  C5  C 0 1 N N S N N N 37.327 -16.622 14.368 0.835  -0.179 1.283  C8  A1EDX 5  
A1EDX C10 C6  C 0 1 N N N N N N 37.089 -15.355 13.530 -0.564 -0.807 1.290  C10 A1EDX 6  
A1EDX C1  C7  C 0 1 N N N N N N 38.207 -14.346 13.794 -1.346 -0.385 0.010  C1  A1EDX 7  
A1EDX C2  C8  C 0 1 N N N N N N 38.243 -13.989 15.269 -1.485 1.139  -0.011 C2  A1EDX 8  
A1EDX C3  C9  C 0 1 N N N N N N 38.481 -15.246 16.113 -0.072 1.763  -0.017 C3  A1EDX 9  
A1EDX C9  C10 C 0 1 N N N N N N 37.354 -16.244 15.856 0.700  1.348  1.235  C9  A1EDX 10 
A1EDX O1  O1  O 0 1 N N N N N N 37.965 -13.153 13.033 -2.654 -0.961 0.023  O1  A1EDX 11 
A1EDX O2  O2  O 0 1 N N N N N N 38.844 -18.348 13.656 2.562  -1.224 -0.010 O2  A1EDX 12 
A1EDX H1  H1  H 0 1 N N N N N N 39.995 -16.772 16.318 1.651  1.759  -1.305 H1  A1EDX 13 
A1EDX H2  H2  H 0 1 N N N N N N 40.628 -15.139 15.916 0.096  1.621  -2.157 H2  A1EDX 14 
A1EDX H3  H3  H 0 1 N N N N N N 40.770 -16.680 13.939 1.346  -0.558 -2.159 H3  A1EDX 15 
A1EDX H4  H4  H 0 1 N N N N N N 39.523 -15.228 12.325 -1.163 -0.541 -2.127 H4  A1EDX 16 
A1EDX H5  H5  H 0 1 N N N N N N 40.353 -14.233 13.569 -0.514 -1.933 -1.230 H5  A1EDX 17 
A1EDX H6  H6  H 0 1 N N N N N N 36.532 -17.358 14.177 1.413  -0.488 2.154  H6  A1EDX 18 
A1EDX H7  H7  H 0 1 N N N N N N 36.122 -14.910 13.806 -0.462 -1.892 1.310  H7  A1EDX 19 
A1EDX H8  H8  H 0 1 N N N N N N 37.079 -15.619 12.462 -1.112 -0.479 2.174  H8  A1EDX 20 
A1EDX H9  H9  H 0 1 N N N N N N 39.057 -13.271 15.449 -2.031 1.444  -0.904 H9  A1EDX 21 
A1EDX H10 H10 H 0 1 N N N N N N 37.283 -13.535 15.556 -2.023 1.470  0.878  H10 A1EDX 22 
A1EDX H11 H11 H 0 1 N N N N N N 38.497 -14.975 17.179 -0.162 2.849  -0.026 H11 A1EDX 23 
A1EDX H12 H12 H 0 1 N N N N N N 36.392 -15.789 16.135 0.165  1.693  2.120  H12 A1EDX 24 
A1EDX H13 H13 H 0 1 N N N N N N 37.521 -17.148 16.460 1.692  1.799  1.215  H13 A1EDX 25 
A1EDX H14 H14 H 0 1 N N N N N N 37.131 -12.777 13.289 -2.658 -1.928 0.027  H14 A1EDX 26 
# 
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 
A1EDX O1  C1  SING N N 1  
A1EDX C6  C1  SING N N 2  
A1EDX C6  C5  SING N N 3  
A1EDX C10 C1  SING N N 4  
A1EDX C10 C8  SING N N 5  
A1EDX O2  C7  DOUB N N 6  
A1EDX C1  C2  SING N N 7  
A1EDX C7  C5  SING N N 8  
A1EDX C7  C8  SING N N 9  
A1EDX C5  C4  SING N N 10 
A1EDX C8  C9  SING N N 11 
A1EDX C2  C3  SING N N 12 
A1EDX C4  C3  SING N N 13 
A1EDX C9  C3  SING N N 14 
A1EDX C4  H1  SING N N 15 
A1EDX C4  H2  SING N N 16 
A1EDX C5  H3  SING N N 17 
A1EDX C6  H4  SING N N 18 
A1EDX C6  H5  SING N N 19 
A1EDX C8  H6  SING N N 20 
A1EDX C10 H7  SING N N 21 
A1EDX C10 H8  SING N N 22 
A1EDX C2  H9  SING N N 23 
A1EDX C2  H10 SING N N 24 
A1EDX C3  H11 SING N N 25 
A1EDX C9  H12 SING N N 26 
A1EDX C9  H13 SING N N 27 
A1EDX O1  H14 SING N N 28 
# 
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 
A1EDX InChI            InChI                1.06  "InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-" 
A1EDX InChIKey         InChI                1.06  TZBDEVBNMSLVKT-XYYXLIQBSA-N                                                        
A1EDX SMILES_CANONICAL CACTVS               3.385 "OC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2"                                               
A1EDX SMILES           CACTVS               3.385 "OC12CC3C[CH](C1)C(=O)[CH](C3)C2"                                                  
A1EDX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]2CC3(C[C@@H](C2=O)CC1C3)O"                                                
A1EDX SMILES           "OpenEye OEToolkits" 2.0.7 "C1C2CC3CC(C2)(CC1C3=O)O"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1EDX 
_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~{S},3~{R})-5-oxidanyladamantan-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EDX "Create component" 2024-10-17 PDBC 
A1EDX "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EDX 
_pdbx_chem_comp_synonyms.name         "(1S,3R)-5-oxidanyladamantan-2-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
