data_HDO # _chem_comp.id HDO _chem_comp.name 1-hydroxydodecan-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2018-08-03 _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 200.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDO _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 6AVK _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 HDO C02 C1 C 0 1 N N N 28.368 12.452 9.291 6.063 -0.427 0.000 C02 HDO 1 HDO C03 C2 C 0 1 N N N 28.326 13.866 9.836 4.714 0.294 -0.000 C03 HDO 2 HDO C04 C3 C 0 1 N N N 29.142 13.778 11.088 3.584 -0.738 0.000 C04 HDO 3 HDO C05 C4 C 0 1 N N N 29.370 15.040 11.758 2.255 -0.027 0.000 C05 HDO 4 HDO C07 C5 C 0 1 N N N 30.291 14.820 12.946 0.975 -0.823 0.000 C07 HDO 5 HDO C08 C6 C 0 1 N N N 30.874 16.124 13.317 -0.220 0.133 -0.000 C08 HDO 6 HDO C09 C7 C 0 1 N N N 31.795 16.013 14.524 -1.519 -0.675 0.000 C09 HDO 7 HDO C10 C8 C 0 1 N N N 32.749 17.236 14.569 -2.714 0.281 -0.000 C10 HDO 8 HDO C11 C9 C 0 1 N N N 33.410 17.478 13.196 -4.013 -0.527 0.000 C11 HDO 9 HDO C12 C10 C 0 1 N N N 34.609 18.430 13.017 -5.208 0.429 -0.000 C12 HDO 10 HDO C13 C11 C 0 1 N N N 35.906 17.703 12.605 -6.507 -0.379 0.000 C13 HDO 11 HDO C14 C12 C 0 1 N N N 36.392 18.013 11.186 -7.702 0.576 -0.000 C14 HDO 12 HDO O01 O1 O 0 1 N N N 27.669 11.600 10.181 7.118 0.536 -0.000 O01 HDO 13 HDO O02 O2 O 0 1 N N N 28.826 16.048 11.444 2.216 1.180 -0.000 O02 HDO 14 HDO H021 H1 H 0 0 N N N 27.891 12.423 8.300 6.141 -1.052 0.890 H021 HDO 15 HDO H022 H2 H 0 0 N N N 29.413 12.120 9.205 6.141 -1.052 -0.890 H022 HDO 16 HDO H031 H3 H 0 0 N N N 28.772 14.576 9.124 4.636 0.919 0.890 H031 HDO 17 HDO H032 H4 H 0 0 N N N 27.293 14.171 10.060 4.636 0.919 -0.890 H032 HDO 18 HDO H042 H5 H 0 0 N N N 28.621 13.109 11.789 3.662 -1.362 -0.890 H042 HDO 19 HDO H041 H6 H 0 0 N N N 30.120 13.348 10.828 3.662 -1.362 0.890 H041 HDO 20 HDO H071 H7 H 0 0 N N N 29.718 14.413 13.792 0.938 -1.451 -0.890 H071 HDO 21 HDO H072 H8 H 0 0 N N N 31.092 14.117 12.673 0.938 -1.451 0.890 H072 HDO 22 HDO H082 H9 H 0 0 N N N 31.451 16.511 12.464 -0.182 0.761 0.890 H082 HDO 23 HDO H081 H10 H 0 0 N N N 30.059 16.823 13.555 -0.182 0.761 -0.890 H081 HDO 24 HDO H092 H11 H 0 0 N N N 31.191 15.986 15.443 -1.556 -1.303 -0.890 H092 HDO 25 HDO H091 H12 H 0 0 N N N 32.388 15.090 14.448 -1.556 -1.303 0.890 H091 HDO 26 HDO H102 H13 H 0 0 N N N 33.534 17.052 15.318 -2.676 0.909 0.890 H102 HDO 27 HDO H101 H14 H 0 0 N N N 32.174 18.130 14.853 -2.676 0.909 -0.890 H101 HDO 28 HDO H111 H15 H 0 0 N N N 32.616 17.857 12.536 -4.050 -1.155 -0.890 H111 HDO 29 HDO H112 H16 H 0 0 N N N 33.744 16.493 12.839 -4.050 -1.155 0.890 H112 HDO 30 HDO H121 H17 H 0 0 N N N 34.787 18.950 13.970 -5.170 1.057 0.890 H121 HDO 31 HDO H122 H18 H 0 0 N N N 34.358 19.166 12.239 -5.170 1.057 -0.890 H122 HDO 32 HDO H131 H19 H 0 0 N N N 35.729 16.620 12.677 -6.544 -1.007 -0.890 H131 HDO 33 HDO H132 H20 H 0 0 N N N 36.699 17.993 13.310 -6.544 -1.007 0.890 H132 HDO 34 HDO H142 H21 H 0 0 N N N 37.317 17.452 10.984 -7.665 1.205 0.890 H142 HDO 35 HDO H14 H22 H 0 1 N N N 35.619 17.718 10.461 -7.665 1.205 -0.890 H14 HDO 36 HDO H141 H23 H 0 0 N N N 36.589 19.091 11.094 -8.627 0.001 0.000 H141 HDO 37 HDO H011 H24 H 0 0 N N N 27.689 10.710 9.849 8.005 0.149 -0.000 H011 HDO 38 # 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 HDO C02 C03 SING N N 1 HDO C02 O01 SING N N 2 HDO C03 C04 SING N N 3 HDO C04 C05 SING N N 4 HDO C14 C13 SING N N 5 HDO O02 C05 DOUB N N 6 HDO C05 C07 SING N N 7 HDO C13 C12 SING N N 8 HDO C07 C08 SING N N 9 HDO C12 C11 SING N N 10 HDO C11 C10 SING N N 11 HDO C08 C09 SING N N 12 HDO C09 C10 SING N N 13 HDO C02 H021 SING N N 14 HDO C02 H022 SING N N 15 HDO C03 H031 SING N N 16 HDO C03 H032 SING N N 17 HDO C04 H042 SING N N 18 HDO C04 H041 SING N N 19 HDO C07 H071 SING N N 20 HDO C07 H072 SING N N 21 HDO C08 H082 SING N N 22 HDO C08 H081 SING N N 23 HDO C09 H092 SING N N 24 HDO C09 H091 SING N N 25 HDO C10 H102 SING N N 26 HDO C10 H101 SING N N 27 HDO C11 H111 SING N N 28 HDO C11 H112 SING N N 29 HDO C12 H121 SING N N 30 HDO C12 H122 SING N N 31 HDO C13 H131 SING N N 32 HDO C13 H132 SING N N 33 HDO C14 H142 SING N N 34 HDO C14 H14 SING N N 35 HDO C14 H141 SING N N 36 HDO O01 H011 SING N N 37 # 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 HDO SMILES ACDLabs 12.01 "C(CCC(CCCCCCCC)=O)O" HDO InChI InChI 1.03 "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h13H,2-11H2,1H3" HDO InChIKey InChI 1.03 ZWRNUBJKJQOMRO-UHFFFAOYSA-N HDO SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCC(=O)CCCO" HDO SMILES CACTVS 3.385 "CCCCCCCCC(=O)CCCO" HDO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC(=O)CCCO" HDO SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCC(=O)CCCO" # 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 HDO "SYSTEMATIC NAME" ACDLabs 12.01 1-hydroxydodecan-4-one HDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-oxidanyldodecan-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDO "Create component" 2017-09-05 RCSB HDO "Initial release" 2018-08-08 RCSB #