data_5UF
# 
_chem_comp.id                                    5UF 
_chem_comp.name                                  "(3~{S})-3-oxidanyldecanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Myrmicacin; 3-hydroxydecanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-02 
_chem_comp.pdbx_modified_date                    2020-05-26 
_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                        188.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5UF 
_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        5F2N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
5UF C1  C1  C 0 1 N N N 45.619 30.989 34.697 -4.340 0.125  0.207  C1  5UF 1  
5UF C2  C2  C 0 1 N N N 44.814 32.125 35.280 -3.067 0.840  -0.163 C2  5UF 2  
5UF C3  C3  C 0 1 N N S 43.889 31.735 36.428 -1.876 -0.097 0.047  C3  5UF 3  
5UF C4  C4  C 0 1 N N N 43.096 32.974 36.852 -0.575 0.666  -0.209 C4  5UF 4  
5UF C5  C5  C 0 1 N N N 41.988 32.627 37.846 0.618  -0.233 0.122  C5  5UF 5  
5UF C6  C6  C 0 1 N N N 41.079 33.819 38.138 1.919  0.530  -0.134 C6  5UF 6  
5UF O14 O1  O 0 1 N N N 44.672 31.250 37.530 -1.969 -1.197 -0.860 O14 5UF 7  
5UF O13 O2  O 0 1 N N N 45.507 29.804 35.126 -5.520 0.757  0.102  O13 5UF 8  
5UF O12 O3  O 0 1 N N N 46.411 31.306 33.786 -4.300 -1.019 0.595  O12 5UF 9  
5UF C7  C7  C 0 1 N N N 40.193 33.475 39.331 3.112  -0.369 0.196  C7  5UF 10 
5UF C8  C8  C 0 1 N N N 39.080 34.482 39.595 4.413  0.394  -0.060 C8  5UF 11 
5UF C9  C9  C 0 1 N N N 38.087 33.763 40.507 5.605  -0.506 0.271  C9  5UF 12 
5UF C10 C10 C 0 1 N N N 37.237 34.716 41.302 6.906  0.258  0.015  C10 5UF 13 
5UF H1  H1  H 0 1 N N N 45.516 32.886 35.651 -3.111 1.142  -1.210 H1  5UF 14 
5UF H2  H2  H 0 1 N N N 44.198 32.555 34.476 -2.950 1.723  0.465  H2  5UF 15 
5UF H3  H3  H 0 1 N N N 43.190 30.960 36.082 -1.883 -0.469 1.072  H3  5UF 16 
5UF H4  H4  H 0 1 N N N 43.783 33.693 37.322 -0.527 0.962  -1.257 H4  5UF 17 
5UF H5  H5  H 0 1 N N N 42.643 33.430 35.959 -0.545 1.555  0.421  H5  5UF 18 
5UF H6  H6  H 0 1 N N N 41.379 31.812 37.427 0.571  -0.529 1.170  H6  5UF 19 
5UF H7  H7  H 0 1 N N N 42.449 32.294 38.788 0.588  -1.122 -0.508 H7  5UF 20 
5UF H8  H8  H 0 1 N N N 41.691 34.703 38.373 1.967  0.826  -1.182 H8  5UF 21 
5UF H9  H9  H 0 1 N N N 40.452 34.031 37.259 1.949  1.419  0.496  H9  5UF 22 
5UF H10 H10 H 0 1 N N N 44.096 31.007 38.245 -1.968 -0.939 -1.792 H10 5UF 23 
5UF H11 H11 H 0 1 N N N 46.104 29.237 34.652 -6.309 0.257  0.351  H11 5UF 24 
5UF H12 H12 H 0 1 N N N 39.733 32.493 39.147 3.064  -0.665 1.244  H12 5UF 25 
5UF H13 H13 H 0 1 N N N 40.828 33.420 40.228 3.082  -1.258 -0.434 H13 5UF 26 
5UF H14 H14 H 0 1 N N N 39.481 35.377 40.093 4.460  0.690  -1.108 H14 5UF 27 
5UF H15 H15 H 0 1 N N N 38.594 34.774 38.652 4.443  1.283  0.570  H15 5UF 28 
5UF H16 H16 H 0 1 N N N 37.429 33.137 39.887 5.558  -0.801 1.319  H16 5UF 29 
5UF H17 H17 H 0 1 N N N 38.648 33.125 41.205 5.576  -1.395 -0.359 H17 5UF 30 
5UF H18 H18 H 0 1 N N N 36.544 34.146 41.938 7.756  -0.383 0.250  H18 5UF 31 
5UF H19 H19 H 0 1 N N N 37.883 35.343 41.934 6.954  0.553  -1.033 H19 5UF 32 
5UF H20 H20 H 0 1 N N N 36.663 35.355 40.615 6.936  1.147  0.645  H20 5UF 33 
# 
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 
5UF O12 C1  DOUB N N 1  
5UF C1  O13 SING N N 2  
5UF C1  C2  SING N N 3  
5UF C2  C3  SING N N 4  
5UF C3  C4  SING N N 5  
5UF C3  O14 SING N N 6  
5UF C4  C5  SING N N 7  
5UF C5  C6  SING N N 8  
5UF C6  C7  SING N N 9  
5UF C7  C8  SING N N 10 
5UF C8  C9  SING N N 11 
5UF C9  C10 SING N N 12 
5UF C2  H1  SING N N 13 
5UF C2  H2  SING N N 14 
5UF C3  H3  SING N N 15 
5UF C4  H4  SING N N 16 
5UF C4  H5  SING N N 17 
5UF C5  H6  SING N N 18 
5UF C5  H7  SING N N 19 
5UF C6  H8  SING N N 20 
5UF C6  H9  SING N N 21 
5UF O14 H10 SING N N 22 
5UF O13 H11 SING N N 23 
5UF C7  H12 SING N N 24 
5UF C7  H13 SING N N 25 
5UF C8  H14 SING N N 26 
5UF C8  H15 SING N N 27 
5UF C9  H16 SING N N 28 
5UF C9  H17 SING N N 29 
5UF C10 H18 SING N N 30 
5UF C10 H19 SING N N 31 
5UF C10 H20 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 
5UF InChI            InChI                1.03  "InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1" 
5UF InChIKey         InChI                1.03  FYSSBMZUBSBFJL-VIFPVBQESA-N                                                             
5UF SMILES_CANONICAL CACTVS               3.385 "CCCCCCC[C@H](O)CC(O)=O"                                                                
5UF SMILES           CACTVS               3.385 "CCCCCCC[CH](O)CC(O)=O"                                                                 
5UF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCCCCC[C@@H](CC(=O)O)O"                                                               
5UF SMILES           "OpenEye OEToolkits" 2.0.4 "CCCCCCCC(CC(=O)O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           5UF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.4 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-3-oxidanyldecanoic 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 
5UF "Create component" 2015-12-02 RCSB 
5UF "Initial release"  2015-12-29 RCSB 
5UF "Modify synonyms"  2020-05-26 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 5UF Myrmicacin               ? ? 
2 5UF "3-hydroxydecanoic acid" ? ? 
# 
