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 #