data_8YP
# 
_chem_comp.id                                    8YP 
_chem_comp.name                                  decanal 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-21 
_chem_comp.pdbx_modified_date                    2017-04-21 
_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                        156.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8YP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5U0L 
_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 
8YP C1  C1  C 0 1 N N N 35.906 2.889  38.886 6.212  0.288  0.122  C1  8YP 1  
8YP C2  C2  C 0 1 N N N 35.466 1.916  40.014 4.939  -0.559 0.059  C2  8YP 2  
8YP C3  C3  C 0 1 N N N 34.929 0.588  39.440 3.716  0.360  0.045  C3  8YP 3  
8YP C4  C4  C 0 1 N N N 33.387 0.545  39.446 2.443  -0.487 -0.018 C4  8YP 4  
8YP C5  C5  C 0 1 N N N 32.841 -0.231 38.234 1.220  0.432  -0.032 C5  8YP 5  
8YP C6  C6  C 0 1 N N N 31.316 -0.185 38.310 -0.053 -0.414 -0.096 C6  8YP 6  
8YP C7  C7  C 0 1 N N N 30.584 -0.242 36.939 -1.276 0.504  -0.110 C7  8YP 7  
8YP C8  C8  C 0 1 N N N 29.578 0.920  36.817 -2.549 -0.342 -0.173 C8  8YP 8  
8YP H2  H1  H 0 1 N N N 36.282 3.822  39.332 6.202  0.893  1.029  H2  8YP 9  
8YP H3  H2  H 0 1 N N N 36.702 2.421  38.288 7.084  -0.367 0.132  H3  8YP 10 
8YP H1  H3  H 0 1 N N N 35.045 3.113  38.239 6.258  0.941  -0.750 H1  8YP 11 
8YP H4  H4  H 0 1 N N N 36.331 1.702  40.659 4.950  -1.164 -0.847 H4  8YP 12 
8YP H5  H5  H 0 1 N N N 34.674 2.394  40.609 4.894  -1.211 0.931  H5  8YP 13 
8YP H7  H6  H 0 1 N N N 35.311 -0.244 40.050 3.705  0.965  0.951  H7  8YP 14 
8YP H6  H7  H 0 1 N N N 35.285 0.478  38.405 3.762  1.013  -0.827 H6  8YP 15 
8YP H9  H8  H 0 1 N N N 33.000 1.574  39.415 2.454  -1.092 -0.925 H9  8YP 16 
8YP H8  H9  H 0 1 N N N 33.046 0.053  40.369 2.397  -1.139 0.854  H8  8YP 17 
8YP H11 H10 H 0 1 N N N 33.188 -1.274 38.269 1.209  1.037  0.874  H11 8YP 18 
8YP H10 H11 H 0 1 N N N 33.185 0.239  37.301 1.266  1.085  -0.904 H10 8YP 19 
8YP H13 H12 H 0 1 N N N 31.028 0.751  38.811 -0.042 -1.020 -1.002 H13 8YP 20 
8YP H12 H13 H 0 1 N N N 30.979 -1.042 38.912 -0.099 -1.067 0.776  H12 8YP 21 
8YP H15 H14 H 0 1 N N N 30.046 -1.198 36.855 -1.287 1.109  0.797  H15 8YP 22 
8YP H14 H15 H 0 1 N N N 31.325 -0.166 36.129 -1.230 1.157  -0.982 H14 8YP 23 
8YP H17 H16 H 0 1 N N N 28.968 0.927  37.732 -2.539 -0.947 -1.080 H17 8YP 24 
8YP H18 H17 H 0 1 N N N 30.156 1.854  36.754 -2.595 -0.995 0.699  H18 8YP 25 
8YP C9  C9  C 0 1 N N N ?      ?      ?      -3.773 0.576  -0.187 C9  8YP 26 
8YP C10 C10 C 0 1 N N N ?      ?      ?      -5.026 -0.257 -0.250 C10 8YP 27 
8YP O1  O1  O 0 1 N N N ?      ?      ?      -5.888 -0.115 0.584  O1  8YP 28 
8YP H16 H18 H 0 1 N N N ?      ?      ?      -3.783 1.181  0.719  H16 8YP 29 
8YP H19 H19 H 0 1 N N N ?      ?      ?      -3.727 1.229  -1.059 H19 8YP 30 
8YP H20 H20 H 0 1 N N N ?      ?      ?      -5.154 -0.983 -1.040 H20 8YP 31 
# 
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 
8YP C8  C7  SING N N 1  
8YP C7  C6  SING N N 2  
8YP C5  C6  SING N N 3  
8YP C5  C4  SING N N 4  
8YP C1  C2  SING N N 5  
8YP C3  C4  SING N N 6  
8YP C3  C2  SING N N 7  
8YP C1  H2  SING N N 8  
8YP C1  H3  SING N N 9  
8YP C1  H1  SING N N 10 
8YP C2  H4  SING N N 11 
8YP C2  H5  SING N N 12 
8YP C3  H7  SING N N 13 
8YP C3  H6  SING N N 14 
8YP C4  H9  SING N N 15 
8YP C4  H8  SING N N 16 
8YP C5  H11 SING N N 17 
8YP C5  H10 SING N N 18 
8YP C6  H13 SING N N 19 
8YP C6  H12 SING N N 20 
8YP C7  H15 SING N N 21 
8YP C7  H14 SING N N 22 
8YP C8  H17 SING N N 23 
8YP C8  H18 SING N N 24 
8YP C8  C9  SING N N 25 
8YP C9  C10 SING N N 26 
8YP C10 O1  DOUB N N 27 
8YP C9  H16 SING N N 28 
8YP C9  H19 SING N N 29 
8YP C10 H20 SING N N 30 
# 
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 
8YP SMILES           ACDLabs              12.01 CCCCCCCCCC=O                                             
8YP InChI            InChI                1.03  InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 
8YP InChIKey         InChI                1.03  KSMVZQYAVGTKIV-UHFFFAOYSA-N                              
8YP SMILES_CANONICAL CACTVS               3.385 CCCCCCCCCC=O                                             
8YP SMILES           CACTVS               3.385 CCCCCCCCCC=O                                             
8YP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCCCCCCCC=O                                             
8YP SMILES           "OpenEye OEToolkits" 2.0.6 CCCCCCCCCC=O                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
8YP "SYSTEMATIC NAME" ACDLabs              12.01 decanal 
8YP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 decanal 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8YP "Create component" 2017-03-21 RCSB 
8YP "Initial release"  2017-04-26 RCSB 
# 
