data_12H # _chem_comp.id 12H _chem_comp.name "12-HYDROXYDODECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H24 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 216.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 12H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M6W _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 12H C1 C1 C 0 1 N N N 57.200 20.049 -1.069 0.392 0.000 7.318 C1 12H 1 12H C2 C2 C 0 1 N N N 56.379 19.926 0.198 -0.459 0.000 6.048 C2 12H 2 12H C3 C3 C 0 1 N N N 54.896 20.216 -0.056 0.453 0.000 4.821 C3 12H 3 12H C4 C4 C 0 1 N N N 54.522 21.679 0.141 -0.398 0.000 3.550 C4 12H 4 12H C5 C5 C 0 1 N N N 54.775 22.135 1.575 0.514 0.000 2.323 C5 12H 5 12H C6 C6 C 0 1 N N N 55.394 23.530 1.615 -0.338 0.000 1.053 C6 12H 6 12H C7 C7 C 0 1 N N N 54.741 24.401 2.672 0.575 0.000 -0.174 C7 12H 7 12H C8 C8 C 0 1 N N N 53.609 25.251 2.130 -0.277 0.000 -1.444 C8 12H 8 12H C9 C9 C 0 1 N N N 53.646 26.686 2.649 0.636 0.000 -2.672 C9 12H 9 12H C10 C10 C 0 1 N N N 53.752 27.608 1.452 -0.216 0.000 -3.942 C10 12H 10 12H C11 C11 C 0 1 N N N 54.110 29.072 1.669 0.697 0.000 -5.169 C11 12H 11 12H C12 C12 C 0 1 N N N 52.816 29.877 1.715 -0.142 0.000 -6.421 C12 12H 12 12H O13 O13 O 0 1 N N N 56.686 19.211 -2.068 -0.460 0.000 8.465 O13 12H 13 12H O14 O14 O 0 1 N N N 53.083 31.179 1.842 -1.348 0.000 -6.339 O14 12H 14 12H O15 O15 O 0 1 N N N 51.564 29.354 1.623 0.448 0.000 -7.626 O15 12H 15 12H H11 1H1 H 0 1 N N N 57.276 21.106 -1.413 1.022 0.890 7.334 H11 12H 16 12H H12 2H1 H 0 1 N N N 58.282 19.857 -0.882 1.022 -0.890 7.334 H12 12H 17 12H H21 1H2 H 0 1 N N N 56.521 18.930 0.679 -1.088 -0.890 6.033 H21 12H 18 12H H22 2H2 H 0 1 N N N 56.786 20.572 1.010 -1.088 0.890 6.033 H22 12H 19 12H H31 1H3 H 0 1 N N N 54.592 19.863 -1.069 1.082 0.890 4.836 H31 12H 20 12H H32 2H3 H 0 1 N N N 54.251 19.555 0.570 1.082 -0.890 4.836 H32 12H 21 12H H41 1H4 H 0 1 N N N 55.044 22.335 -0.593 -1.028 -0.890 3.535 H41 12H 22 12H H42 2H4 H 0 1 N N N 53.469 21.875 -0.169 -1.028 0.890 3.535 H42 12H 23 12H H51 1H5 H 0 1 N N N 53.846 22.082 2.190 1.143 0.890 2.338 H51 12H 24 12H H52 2H5 H 0 1 N N N 55.395 21.396 2.135 1.143 -0.890 2.338 H52 12H 25 12H H61 1H6 H 0 1 N N N 56.499 23.481 1.753 -0.967 -0.890 1.037 H61 12H 26 12H H62 2H6 H 0 1 N N N 55.366 24.016 0.612 -0.967 0.890 1.037 H62 12H 27 12H H71 1H7 H 0 1 N N N 54.396 23.785 3.535 1.204 0.890 -0.159 H71 12H 28 12H H72 2H7 H 0 1 N N N 55.499 25.033 3.188 1.204 -0.890 -0.159 H72 12H 29 12H H81 1H8 H 0 1 N N N 53.592 25.229 1.015 -0.906 -0.890 -1.460 H81 12H 30 12H H82 2H8 H 0 1 N N N 52.620 24.777 2.335 -0.906 0.890 -1.460 H82 12H 31 12H H91 1H9 H 0 1 N N N 52.780 26.930 3.308 1.265 0.890 -2.656 H91 12H 32 12H H92 2H9 H 0 1 N N N 54.454 26.854 3.398 1.265 -0.890 -2.656 H92 12H 33 12H H101 1H10 H 0 0 N N N 54.473 27.167 0.724 -0.845 -0.890 -3.957 H101 12H 34 12H H102 2H10 H 0 0 N N N 52.799 27.555 0.874 -0.845 0.890 -3.957 H102 12H 35 12H H111 1H11 H 0 0 N N N 54.746 29.229 2.570 1.326 0.890 -5.154 H111 12H 36 12H H112 2H11 H 0 0 N N N 54.828 29.456 0.907 1.326 -0.890 -5.154 H112 12H 37 12H H13 H13 H 0 1 N N N 57.200 19.288 -2.862 0.115 0.000 9.242 H13 12H 38 12H H15 H15 H 0 1 N N N 50.757 29.855 1.651 -0.090 0.000 -8.429 H15 12H 39 # 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 12H C1 C2 SING N N 1 12H C1 O13 SING N N 2 12H C1 H11 SING N N 3 12H C1 H12 SING N N 4 12H C2 C3 SING N N 5 12H C2 H21 SING N N 6 12H C2 H22 SING N N 7 12H C3 C4 SING N N 8 12H C3 H31 SING N N 9 12H C3 H32 SING N N 10 12H C4 C5 SING N N 11 12H C4 H41 SING N N 12 12H C4 H42 SING N N 13 12H C5 C6 SING N N 14 12H C5 H51 SING N N 15 12H C5 H52 SING N N 16 12H C6 C7 SING N N 17 12H C6 H61 SING N N 18 12H C6 H62 SING N N 19 12H C7 C8 SING N N 20 12H C7 H71 SING N N 21 12H C7 H72 SING N N 22 12H C8 C9 SING N N 23 12H C8 H81 SING N N 24 12H C8 H82 SING N N 25 12H C9 C10 SING N N 26 12H C9 H91 SING N N 27 12H C9 H92 SING N N 28 12H C10 C11 SING N N 29 12H C10 H101 SING N N 30 12H C10 H102 SING N N 31 12H C11 C12 SING N N 32 12H C11 H111 SING N N 33 12H C11 H112 SING N N 34 12H C12 O14 DOUB N N 35 12H C12 O15 SING N N 36 12H O13 H13 SING N N 37 12H O15 H15 SING N N 38 # 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 12H SMILES ACDLabs 10.04 "O=C(O)CCCCCCCCCCCO" 12H SMILES_CANONICAL CACTVS 3.341 "OCCCCCCCCCCCC(O)=O" 12H SMILES CACTVS 3.341 "OCCCCCCCCCCCC(O)=O" 12H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCCC(=O)O)CCCCCO" 12H SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCCC(=O)O)CCCCCO" 12H InChI InChI 1.03 "InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)" 12H InChIKey InChI 1.03 ZDHCZVWCTKTBRY-UHFFFAOYSA-N # 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 12H "SYSTEMATIC NAME" ACDLabs 10.04 "12-hydroxydodecanoic acid" 12H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "12-hydroxydodecanoic 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 12H "Create component" 2002-07-19 RCSB 12H "Modify descriptor" 2011-06-04 RCSB #