data_A1EVL
# 
_chem_comp.id                                    A1EVL 
_chem_comp.name                                  "(3S,11R)-tetracyclo[6.3.0.02,6.05,9]undecane-3,11-diol" 
_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                     2025-08-13 
_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                        180.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EVL 
_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        9KXJ 
_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 
A1EVL C4  C1  C 0 1 N N R N N N -35.447 24.652 -1.094 1.366  0.927  -0.796 C4  A1EVL 1  
A1EVL C5  C2  C 0 1 N N N N N N -36.580 24.709 -2.124 0.193  1.891  -0.619 C5  A1EVL 2  
A1EVL C6  C3  C 0 1 N N R N N N -35.856 24.896 -3.465 -0.605 1.314  0.559  C6  A1EVL 3  
A1EVL C7  C4  C 0 1 N N R N N N -34.416 25.304 -3.085 0.268  0.319  1.280  C7  A1EVL 4  
A1EVL C8  C5  C 0 1 N N S N N N -34.199 24.294 -1.923 1.671  0.577  0.678  C8  A1EVL 5  
A1EVL C10 C6  C 0 1 N N R N N N -33.634 26.252 -0.986 1.167  -1.369 -0.143 C10 A1EVL 6  
A1EVL C1  C7  C 0 1 N N S N N N -35.063 27.764 -2.110 -1.119 -1.207 -0.201 C1  A1EVL 7  
A1EVL C11 C8  C 0 1 N N S N N N -34.026 26.666 -2.425 -0.012 -1.091 0.826  C11 A1EVL 8  
A1EVL C2  C9  C 0 1 N N N N N N -35.842 27.245 -0.891 -0.641 -0.395 -1.404 C2  A1EVL 9  
A1EVL C3  C10 C 0 1 N N S N N N -35.057 26.007 -0.449 0.885  -0.406 -1.312 C3  A1EVL 10 
A1EVL C9  C11 C 0 1 N N N N N N -33.023 24.862 -1.135 2.353  -0.777 0.596  C9  A1EVL 11 
A1EVL O1  O1  O 0 1 N N N N N N -35.904 28.092 -3.218 -2.439 -1.037 0.236  O1  A1EVL 12 
A1EVL O2  O2  O 0 1 N N N N N N -36.530 25.798 -4.345 -1.965 1.127  0.337  O2  A1EVL 13 
A1EVL H1  H1  H 0 1 N N N N N N -35.645 23.891 -0.325 2.235  1.357  -1.333 H1  A1EVL 14 
A1EVL H2  H2  H 0 1 N N N N N N -37.251 25.557 -1.921 0.576  2.887  -0.336 H2  A1EVL 15 
A1EVL H3  H3  H 0 1 N N N N N N -37.159 23.774 -2.120 -0.399 2.008  -1.517 H3  A1EVL 16 
A1EVL H4  H4  H 0 1 N N N N N N -35.799 23.909 -3.948 -0.617 2.211  1.288  H4  A1EVL 17 
A1EVL H5  H5  H 0 1 N N N N N N -33.728 25.079 -3.913 0.280  0.447  2.389  H5  A1EVL 18 
A1EVL H6  H6  H 0 1 N N N N N N -34.113 23.239 -2.224 2.229  1.344  1.208  H6  A1EVL 19 
A1EVL H7  H7  H 0 1 N N N N N N -33.033 26.985 -0.428 1.261  -2.411 -0.437 H7  A1EVL 20 
A1EVL H8  H8  H 0 1 N N N N N N -34.512 28.663 -1.797 -1.082 -2.285 -0.561 H8  A1EVL 21 
A1EVL H9  H9  H 0 1 N N N N N N -33.159 27.100 -2.944 -0.068 -1.844 1.646  H9  A1EVL 22 
A1EVL H10 H10 H 0 1 N N N N N N -35.865 28.000 -0.091 -0.919 -0.964 -2.319 H10 A1EVL 23 
A1EVL H11 H11 H 0 1 N N N N N N -36.871 26.976 -1.170 -1.096 0.560  -1.493 H11 A1EVL 24 
A1EVL H12 H12 H 0 1 N N N N N N -35.048 25.923 0.648  1.370  -0.738 -2.246 H12 A1EVL 25 
A1EVL H13 H13 H 0 1 N N N N N N -32.866 24.355 -0.171 3.268  -0.762 -0.001 H13 A1EVL 26 
A1EVL H14 H14 H 0 1 N N N N N N -32.083 24.864 -1.706 2.522  -1.233 1.575  H14 A1EVL 27 
A1EVL H15 H15 H 0 1 N N N N N N -36.517 28.771 -2.961 -3.105 -1.274 -0.423 H15 A1EVL 28 
A1EVL H16 H16 H 0 1 N N N N N N -37.404 25.472 -4.525 -2.389 1.854  -0.140 H16 A1EVL 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 
A1EVL O2  C6  SING N N 1  
A1EVL C6  C7  SING N N 2  
A1EVL C6  C5  SING N N 3  
A1EVL O1  C1  SING N N 4  
A1EVL C7  C11 SING N N 5  
A1EVL C7  C8  SING N N 6  
A1EVL C11 C1  SING N N 7  
A1EVL C11 C10 SING N N 8  
A1EVL C5  C4  SING N N 9  
A1EVL C1  C2  SING N N 10 
A1EVL C8  C9  SING N N 11 
A1EVL C8  C4  SING N N 12 
A1EVL C9  C10 SING N N 13 
A1EVL C4  C3  SING N N 14 
A1EVL C10 C3  SING N N 15 
A1EVL C2  C3  SING N N 16 
A1EVL C4  H1  SING N N 17 
A1EVL C5  H2  SING N N 18 
A1EVL C5  H3  SING N N 19 
A1EVL C6  H4  SING N N 20 
A1EVL C7  H5  SING N N 21 
A1EVL C8  H6  SING N N 22 
A1EVL C10 H7  SING N N 23 
A1EVL C1  H8  SING N N 24 
A1EVL C11 H9  SING N N 25 
A1EVL C2  H10 SING N N 26 
A1EVL C2  H11 SING N N 27 
A1EVL C3  H12 SING N N 28 
A1EVL C9  H13 SING N N 29 
A1EVL C9  H14 SING N N 30 
A1EVL O1  H15 SING N N 31 
A1EVL O2  H16 SING N N 32 
# 
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 
A1EVL InChI            InChI                1.06  "InChI=1S/C11H16O2/c12-8-2-4-5-3-9(13)11-7(5)1-6(4)10(8)11/h4-13H,1-3H2/t4-,5+,6+,7-,8-,9+,10+,11-" 
A1EVL InChIKey         InChI                1.06  SGJHAJIYHXLQSR-JJSSPVMXSA-N                                                                         
A1EVL SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C[C@H]2[C@H]3C[C@@H](O)[C@@H]4[C@H]3C[C@H]2[C@H]14"                                         
A1EVL SMILES           CACTVS               3.385 "O[CH]1C[CH]2[CH]3C[CH](O)[CH]4[CH]3C[CH]2[CH]14"                                                   
A1EVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]4[C@@H]1[C@@H]3C[C@H]4O)O"                                      
A1EVL SMILES           "OpenEye OEToolkits" 2.0.7 "C1C2C3CC(C2C4C1C3CC4O)O"                                                                           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EVL "Create component" 2025-08-13 PDBC 
A1EVL "Initial release"  2025-08-27 RCSB 
# 
