data_A1LYN
# 
_chem_comp.id                                    A1LYN 
_chem_comp.name                                  "(2S)-decane-1,2,10-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-25 
_chem_comp.pdbx_modified_date                    2024-08-16 
_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                        190.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYN 
_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        8YD3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LYN C1  C1  C 0 1 N N S N N N 32.902 248.911 6.592  4.008  -0.129 -0.221 C1  A1LYN 1  
A1LYN C2  C2  C 0 1 N N N N N N 32.432 247.931 7.662  5.225  0.743  0.098  C2  A1LYN 2  
A1LYN C3  C3  C 0 1 N N N N N N 38.476 249.575 7.568  -2.262 0.435  0.186  C3  A1LYN 3  
A1LYN C4  C4  C 0 1 N N N N N N 37.288 248.911 6.883  -0.986 -0.296 -0.237 C4  A1LYN 4  
A1LYN O1  O1  O 0 1 N N N N N N 31.126 247.432 7.340  6.406  0.112  -0.401 O1  A1LYN 5  
A1LYN O2  O2  O 0 1 N N N N N N 32.661 250.266 7.010  4.107  -1.364 0.491  O2  A1LYN 6  
A1LYN C10 C5  C 0 1 N N N N N N 40.159 247.914 10.518 -5.980 -0.463 -0.253 C10 A1LYN 7  
A1LYN C5  C6  C 0 1 N N N N N N 36.550 249.955 6.063  0.235  0.518  0.194  C5  A1LYN 8  
A1LYN C6  C7  C 0 1 N N N N N N 35.112 250.069 6.532  1.511  -0.213 -0.229 C6  A1LYN 9  
A1LYN C7  C8  C 0 1 N N N N N N 34.398 248.732 6.359  2.732  0.602  0.202  C7  A1LYN 10 
A1LYN C8  C9  C 0 1 N N N N N N 38.567 249.200 9.039  -3.483 -0.380 -0.245 C8  A1LYN 11 
A1LYN C9  C10 C 0 1 N N N N N N 39.310 247.885 9.244  -4.759 0.351  0.178  C9  A1LYN 12 
A1LYN O11 O3  O 0 1 N N N N N N 39.498 248.611 11.586 -7.172 0.219  0.142  O11 A1LYN 13 
A1LYN H1  H1  H 0 1 N N N N N N 32.366 248.702 5.655  3.974  -0.328 -1.292 H1  A1LYN 14 
A1LYN H2  H2  H 0 1 N N N N N N 33.138 247.090 7.719  5.106  1.718  -0.373 H2  A1LYN 15 
A1LYN H3  H3  H 0 1 N N N N N N 32.395 248.445 8.634  5.308  0.868  1.178  H3  A1LYN 16 
A1LYN H4  H4  H 0 1 N N N N N N 39.400 249.258 7.063  -2.270 0.555  1.269  H4  A1LYN 17 
A1LYN H5  H5  H 0 1 N N N N N N 38.369 250.667 7.486  -2.293 1.415  -0.289 H5  A1LYN 18 
A1LYN H6  H6  H 0 1 N N N N N N 36.611 248.491 7.642  -0.955 -1.277 0.238  H6  A1LYN 19 
A1LYN H7  H7  H 0 1 N N N N N N 37.644 248.106 6.223  -0.979 -0.417 -1.320 H7  A1LYN 20 
A1LYN H8  H8  H 0 1 N N N N N N 30.844 246.823 8.013  7.218  0.610  -0.235 H8  A1LYN 21 
A1LYN H9  H9  H 0 1 N N N N N N 31.731 250.391 7.159  4.142  -1.263 1.452  H9  A1LYN 22 
A1LYN H10 H10 H 0 1 N N N N N N 40.357 246.880 10.837 -5.973 -0.584 -1.336 H10 A1LYN 23 
A1LYN H11 H11 H 0 1 N N N N N N 41.111 248.419 10.299 -5.949 -1.444 0.222  H11 A1LYN 24 
A1LYN H12 H12 H 0 1 N N N N N N 36.564 249.661 5.003  0.204  1.499  -0.281 H12 A1LYN 25 
A1LYN H13 H13 H 0 1 N N N N N N 37.049 250.928 6.180  0.228  0.639  1.277  H13 A1LYN 26 
A1LYN H14 H14 H 0 1 N N N N N N 35.097 250.355 7.594  1.542  -1.193 0.246  H14 A1LYN 27 
A1LYN H15 H15 H 0 1 N N N N N N 34.595 250.837 5.938  1.518  -0.333 -1.312 H15 A1LYN 28 
A1LYN H16 H16 H 0 1 N N N N N N 34.566 248.358 5.338  2.724  0.723  1.285  H16 A1LYN 29 
A1LYN H17 H17 H 0 1 N N N N N N 34.797 248.009 7.085  2.701  1.583  -0.273 H17 A1LYN 30 
A1LYN H18 H18 H 0 1 N N N N N N 39.100 249.998 9.577  -3.476 -0.501 -1.328 H18 A1LYN 31 
A1LYN H19 H19 H 0 1 N N N N N N 37.549 249.101 9.445  -3.452 -1.360 0.230  H19 A1LYN 32 
A1LYN H20 H20 H 0 1 N N N N N N 38.577 247.068 9.321  -4.790 1.332  -0.297 H20 A1LYN 33 
A1LYN H21 H21 H 0 1 N N N N N N 39.967 247.707 8.380  -4.767 0.472  1.261  H21 A1LYN 34 
A1LYN H22 H22 H 0 1 N N N N N N 40.053 248.609 12.357 -7.987 -0.241 -0.100 H22 A1LYN 35 
# 
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 
A1LYN C5  C6  SING N N 1  
A1LYN C5  C4  SING N N 2  
A1LYN C7  C6  SING N N 3  
A1LYN C7  C1  SING N N 4  
A1LYN C1  O2  SING N N 5  
A1LYN C1  C2  SING N N 6  
A1LYN C4  C3  SING N N 7  
A1LYN O1  C2  SING N N 8  
A1LYN C3  C8  SING N N 9  
A1LYN C8  C9  SING N N 10 
A1LYN C9  C10 SING N N 11 
A1LYN C10 O11 SING N N 12 
A1LYN C1  H1  SING N N 13 
A1LYN C2  H2  SING N N 14 
A1LYN C2  H3  SING N N 15 
A1LYN C3  H4  SING N N 16 
A1LYN C3  H5  SING N N 17 
A1LYN C4  H6  SING N N 18 
A1LYN C4  H7  SING N N 19 
A1LYN O1  H8  SING N N 20 
A1LYN O2  H9  SING N N 21 
A1LYN C10 H10 SING N N 22 
A1LYN C10 H11 SING N N 23 
A1LYN C5  H12 SING N N 24 
A1LYN C5  H13 SING N N 25 
A1LYN C6  H14 SING N N 26 
A1LYN C6  H15 SING N N 27 
A1LYN C7  H16 SING N N 28 
A1LYN C7  H17 SING N N 29 
A1LYN C8  H18 SING N N 30 
A1LYN C8  H19 SING N N 31 
A1LYN C9  H20 SING N N 32 
A1LYN C9  H21 SING N N 33 
A1LYN O11 H22 SING N N 34 
# 
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 
A1LYN InChI            InChI                1.06  "InChI=1S/C10H22O3/c11-8-6-4-2-1-3-5-7-10(13)9-12/h10-13H,1-9H2/t10-/m0/s1" 
A1LYN InChIKey         InChI                1.06  RHINSRUDDXGHLV-JTQLQIEISA-N                                                 
A1LYN SMILES_CANONICAL CACTVS               3.385 "OCCCCCCCC[C@H](O)CO"                                                       
A1LYN SMILES           CACTVS               3.385 "OCCCCCCCC[CH](O)CO"                                                        
A1LYN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCCCO)CCC[C@@H](CO)O"                                                    
A1LYN SMILES           "OpenEye OEToolkits" 2.0.7 "C(CCCCO)CCCC(CO)O"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1LYN 
_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        "(2~{S})-decane-1,2,10-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYN "Create component" 2024-02-25 PDBJ 
A1LYN "Initial release"  2024-08-21 RCSB 
# 
