data_A1H6A
# 
_chem_comp.id                                    A1H6A 
_chem_comp.name                                  "adamantane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-14 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        180.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6A 
_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        9EOD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H6A C4  C1  C 0 1 N N N N N N -45.925 -5.748 -9.470  -1.356 0.743  -1.249 C4  A1H6A 1  
A1H6A C5  C2  C 0 1 N N N N N N -45.438 -6.892 -8.586  -1.906 -0.685 -1.249 C5  A1H6A 2  
A1H6A C6  C3  C 0 1 N N N N N N -45.537 -8.202 -9.358  -1.416 -1.420 -0.000 C6  A1H6A 3  
A1H6A C7  C4  C 0 1 N N N N N N -46.997 -8.453 -9.760  0.113  -1.463 -0.000 C7  A1H6A 4  
A1H6A C8  C5  C 0 1 N N N N N N -47.517 -7.310 -10.651 0.663  -0.035 0.000  C8  A1H6A 5  
A1H6A C10 C6  C 0 1 N N N N N N -47.387 -5.983 -9.889  0.173  0.700  -1.249 C10 A1H6A 6  
A1H6A C1  C7  C 0 1 N N N N N N -44.674 -8.119 -10.620 -1.906 -0.685 1.249  C1  A1H6A 7  
A1H6A C2  C8  C 0 1 N N N N N N -45.177 -6.979 -11.506 -1.356 0.743  1.249  C2  A1H6A 8  
A1H6A C3  C9  C 0 1 N N N N N N -45.060 -5.668 -10.725 -1.846 1.478  0.000  C3  A1H6A 9  
A1H6A C9  C10 C 0 1 N N N N N N -46.639 -7.238 -11.912 0.173  0.700  1.249  C9  A1H6A 10 
A1H6A C11 C11 C 0 1 N N N N N N -49.014 -7.533 -10.905 2.169  -0.077 0.000  C11 A1H6A 11 
A1H6A O1  O1  O 0 1 N N N N N N -49.538 -7.128 -11.956 2.744  -1.140 -0.000 O1  A1H6A 12 
A1H6A O2  O2  O 0 1 N N N N N N -49.693 -8.058 -10.004 2.873  1.066  0.000  O2  A1H6A 13 
A1H6A H6  H1  H 0 1 N N N N N N -45.854 -4.801 -8.915  -1.705 1.267  -2.139 H6  A1H6A 14 
A1H6A H8  H2  H 0 1 N N N N N N -44.392 -6.714 -8.297  -2.996 -0.655 -1.249 H8  A1H6A 15 
A1H6A H7  H3  H 0 1 N N N N N N -46.063 -6.950 -7.682  -1.557 -1.209 -2.139 H7  A1H6A 16 
A1H6A H9  H4  H 0 1 N N N N N N -45.184 -9.030 -8.726  -1.808 -2.437 -0.000 H9  A1H6A 17 
A1H6A H10 H5  H 0 1 N N N N N N -47.062 -9.401 -10.314 0.462  -1.987 0.890  H10 A1H6A 18 
A1H6A H11 H6  H 0 1 N N N N N N -47.616 -8.515 -8.853  0.462  -1.987 -0.890 H11 A1H6A 19 
A1H6A H15 H7  H 0 1 N N N N N N -47.715 -5.158 -10.538 0.522  0.176  -2.139 H15 A1H6A 20 
A1H6A H14 H8  H 0 1 N N N N N N -48.021 -6.017 -8.991  0.565  1.717  -1.249 H14 A1H6A 21 
A1H6A H2  H9  H 0 1 N N N N N N -44.739 -9.068 -11.172 -2.996 -0.655 1.249  H2  A1H6A 22 
A1H6A H1  H10 H 0 1 N N N N N N -43.628 -7.930 -10.337 -1.557 -1.209 2.139  H1  A1H6A 23 
A1H6A H3  H11 H 0 1 N N N N N N -44.555 -6.920 -12.411 -1.705 1.266  2.139  H3  A1H6A 24 
A1H6A H5  H12 H 0 1 N N N N N N -44.011 -5.504 -10.438 -1.454 2.495  0.000  H5  A1H6A 25 
A1H6A H4  H13 H 0 1 N N N N N N -45.403 -4.834 -11.355 -2.935 1.508  0.000  H4  A1H6A 26 
A1H6A H13 H14 H 0 1 N N N N N N -46.704 -8.190 -12.459 0.522  0.176  2.139  H13 A1H6A 27 
A1H6A H12 H15 H 0 1 N N N N N N -46.991 -6.420 -12.557 0.565  1.717  1.249  H12 A1H6A 28 
A1H6A H16 H16 H 0 1 N N N N N N -50.606 -8.080 -10.267 3.837  0.989  0.000  H16 A1H6A 29 
# 
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 
A1H6A C1  C2  SING N N 1  
A1H6A C2  C3  SING N N 2  
A1H6A C3  C4  SING N N 3  
A1H6A C4  C5  SING N N 4  
A1H6A C5  C6  SING N N 5  
A1H6A C6  C7  SING N N 6  
A1H6A C7  C8  SING N N 7  
A1H6A C8  C9  SING N N 8  
A1H6A C8  C10 SING N N 9  
A1H6A C8  C11 SING N N 10 
A1H6A C11 O1  DOUB N N 11 
A1H6A C11 O2  SING N N 12 
A1H6A C1  C6  SING N N 13 
A1H6A C2  C9  SING N N 14 
A1H6A C4  C10 SING N N 15 
A1H6A C4  H6  SING N N 16 
A1H6A C5  H8  SING N N 17 
A1H6A C5  H7  SING N N 18 
A1H6A C6  H9  SING N N 19 
A1H6A C7  H10 SING N N 20 
A1H6A C7  H11 SING N N 21 
A1H6A C10 H15 SING N N 22 
A1H6A C10 H14 SING N N 23 
A1H6A C1  H2  SING N N 24 
A1H6A C1  H1  SING N N 25 
A1H6A C2  H3  SING N N 26 
A1H6A C3  H5  SING N N 27 
A1H6A C3  H4  SING N N 28 
A1H6A C9  H13 SING N N 29 
A1H6A C9  H12 SING N N 30 
A1H6A O2  H16 SING N N 31 
# 
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 
A1H6A InChI            InChI                1.06  "InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/t7-,8+,9-,11-" 
A1H6A InChIKey         InChI                1.06  JIMXXGFJRDUSRO-KJZNFTALSA-N                                                                    
A1H6A SMILES_CANONICAL CACTVS               3.385 "OC(=O)C12CC3CC(CC(C3)C1)C2"                                                                   
A1H6A SMILES           CACTVS               3.385 "OC(=O)C12CC3CC(CC(C3)C1)C2"                                                                   
A1H6A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C2CC3CC1CC(C2)(C3)C(=O)O"                                                                   
A1H6A SMILES           "OpenEye OEToolkits" 2.0.7 "C1C2CC3CC1CC(C2)(C3)C(=O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H6A 
_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        "adamantane-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6A "Create component" 2024-03-14 PDBE 
A1H6A "Initial release"  2025-03-26 RCSB 
# 
