data_6KX
# 
_chem_comp.id                                    6KX 
_chem_comp.name                                  beta-cyclocitral 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-27 
_chem_comp.pdbx_modified_date                    2016-08-24 
_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                        152.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6KX 
_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        5L4S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6KX C10 C1  C 0 1 N N N -11.731 -15.279 10.570 -1.325 1.423  0.020  C10 6KX 1  
6KX C01 C2  C 0 1 N N N -8.825  -14.432 11.027 1.164  2.522  -0.007 C01 6KX 2  
6KX C02 C3  C 0 1 N N N -9.372  -14.299 9.604  1.028  1.022  -0.051 C02 6KX 3  
6KX C03 C4  C 0 1 N N N -10.876 -14.673 9.397  -0.187 0.506  -0.033 C03 6KX 4  
6KX C04 C5  C 0 1 N N N -11.387 -14.707 8.027  -0.467 -0.969 -0.063 C04 6KX 5  
6KX C05 C6  C 0 1 N N N -10.470 -13.787 7.011  0.772  -1.730 -0.539 C05 6KX 6  
6KX C06 C7  C 0 1 N N N -9.103  -14.039 7.087  1.981  -1.250 0.273  C06 6KX 7  
6KX C07 C8  C 0 1 N N N -8.551  -13.655 8.584  2.282  0.199  -0.120 C07 6KX 8  
6KX C08 C9  C 0 1 N N N -11.538 -16.149 7.431  -0.841 -1.443 1.343  C08 6KX 9  
6KX C09 C10 C 0 1 N N N -12.802 -14.113 8.052  -1.630 -1.245 -1.018 C09 6KX 10 
6KX O11 O1  O 0 1 N N N -11.311 -16.472 10.746 -2.451 0.986  0.140  O11 6KX 11 
6KX H1  H1  H 0 1 N N N -12.518 -14.784 11.119 -1.163 2.489  -0.044 H1  6KX 12 
6KX H3  H3  H 0 1 N N N -9.569  -14.938 11.660 1.125  2.860  1.029  H3  6KX 13 
6KX H4  H4  H 0 1 N N N -7.897  -15.022 11.009 2.117  2.814  -0.449 H4  6KX 14 
6KX H5  H5  H 0 1 N N N -8.616  -13.432 11.434 0.349  2.977  -0.569 H5  6KX 15 
6KX H8  H8  H 0 1 N N N -10.639 -12.728 7.257  0.625  -2.799 -0.380 H8  6KX 16 
6KX H9  H9  H 0 1 N N N -10.799 -13.981 5.979  0.941  -1.534 -1.598 H9  6KX 17 
6KX H10 H10 H 0 1 N N N -8.916  -15.105 6.891  1.752  -1.305 1.337  H10 6KX 18 
6KX H11 H11 H 0 1 N N N -8.577  -13.431 6.336  2.845  -1.876 0.049  H11 6KX 19 
6KX H12 H12 H 0 1 N N N -7.510  -13.996 8.686  2.682  0.223  -1.134 H12 6KX 20 
6KX H13 H13 H 0 1 N N N -8.594  -12.564 8.718  3.019  0.614  0.567  H13 6KX 21 
6KX H14 H14 H 0 1 N N N -12.150 -16.764 8.108  -1.049 -2.513 1.322  H14 6KX 22 
6KX H15 H15 H 0 1 N N N -12.027 -16.090 6.447  -0.013 -1.247 2.025  H15 6KX 23 
6KX H16 H16 H 0 1 N N N -10.543 -16.605 7.319  -1.727 -0.907 1.683  H16 6KX 24 
6KX H17 H17 H 0 1 N N N -13.438 -14.708 8.724  -1.452 -0.735 -1.964 H17 6KX 25 
6KX H18 H18 H 0 1 N N N -12.757 -13.075 8.413  -1.709 -2.318 -1.193 H18 6KX 26 
6KX H19 H19 H 0 1 N N N -13.225 -14.130 7.037  -2.557 -0.879 -0.577 H19 6KX 27 
# 
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 
6KX C05 C06 SING N N 1  
6KX C05 C04 SING N N 2  
6KX C06 C07 SING N N 3  
6KX C08 C04 SING N N 4  
6KX C04 C09 SING N N 5  
6KX C04 C03 SING N N 6  
6KX C07 C02 SING N N 7  
6KX C03 C02 DOUB N N 8  
6KX C03 C10 SING N N 9  
6KX C02 C01 SING N N 10 
6KX C10 O11 DOUB N N 11 
6KX C10 H1  SING N N 12 
6KX C01 H3  SING N N 13 
6KX C01 H4  SING N N 14 
6KX C01 H5  SING N N 15 
6KX C05 H8  SING N N 16 
6KX C05 H9  SING N N 17 
6KX C06 H10 SING N N 18 
6KX C06 H11 SING N N 19 
6KX C07 H12 SING N N 20 
6KX C07 H13 SING N N 21 
6KX C08 H14 SING N N 22 
6KX C08 H15 SING N N 23 
6KX C08 H16 SING N N 24 
6KX C09 H17 SING N N 25 
6KX C09 H18 SING N N 26 
6KX C09 H19 SING N N 27 
# 
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 
6KX InChI            InChI                1.03  "InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3" 
6KX InChIKey         InChI                1.03  MOQGCGNUWBPGTQ-UHFFFAOYSA-N                                   
6KX SMILES_CANONICAL CACTVS               3.385 "CC1=C(C=O)C(C)(C)CCC1"                                       
6KX SMILES           CACTVS               3.385 "CC1=C(C=O)C(C)(C)CCC1"                                       
6KX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C(C(CCC1)(C)C)C=O"                                       
6KX SMILES           "OpenEye OEToolkits" 2.0.5 "CC1=C(C(CCC1)(C)C)C=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 
6KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 2,6,6-trimethylcyclohexene-1-carbaldehyde 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6KX "Create component"   2016-05-27 EBI  
6KX "Other modification" 2016-06-02 RCSB 
6KX "Initial release"    2016-08-31 RCSB 
# 
