data_K12 # _chem_comp.id K12 _chem_comp.name "12-hydroxydodecyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H27 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _chem_comp.pdbx_modified_date 2011-07-01 _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 282.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K12 _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 2L13 _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 K12 P P P 0 1 N N N -0.772 -5.883 -11.438 6.739 -0.051 0.034 P K12 1 K12 C1 C1 C 0 1 N N N 0.878 -6.585 -9.514 4.080 -0.307 0.056 C1 K12 2 K12 C2 C2 C 0 1 N N N 0.943 -7.379 -8.189 2.821 0.558 -0.041 C2 K12 3 K12 C3 C3 C 0 1 N N N -0.352 -7.391 -7.344 1.581 -0.334 0.053 C3 K12 4 K12 C4 C4 C 0 1 N N N -1.483 -8.305 -7.863 0.323 0.531 -0.044 C4 K12 5 K12 C5 C5 C 0 1 N N N -2.852 -8.144 -7.165 -0.917 -0.361 0.050 C5 K12 6 K12 C6 C6 C 0 1 N N N -2.899 -8.525 -5.667 -2.176 0.504 -0.047 C6 K12 7 K12 C7 C7 C 0 1 N N N -2.633 -10.021 -5.334 -3.415 -0.388 0.047 C7 K12 8 K12 C8 C8 C 0 1 N N N -1.281 -10.330 -4.648 -4.674 0.477 -0.050 C8 K12 9 K12 C9 C9 C 0 1 N N N -1.170 -9.916 -3.161 -5.914 -0.414 0.044 C9 K12 10 K12 C10 C10 C 0 1 N N N -1.942 -10.797 -2.152 -7.172 0.450 -0.053 C10 K12 11 K12 C11 C11 C 0 1 N N N -1.377 -12.215 -1.930 -8.412 -0.442 0.041 C11 K12 12 K12 C12 C12 C 0 1 N N N -2.143 -13.087 -0.920 -9.671 0.423 -0.056 C12 K12 13 K12 "O3'" "O3'" O 0 1 N N N -1.906 -12.642 0.413 -10.829 -0.410 0.032 "O3'" K12 14 K12 "O5'" "O5'" O 0 1 N N N -0.430 -6.649 -10.083 5.238 0.526 -0.032 "O5'" K12 15 K12 OP1 OP1 O 0 1 N N N 0.437 -5.905 -12.300 6.908 -0.847 1.271 OP1 K12 16 K12 OP2 OP2 O 0 1 N N N -2.056 -6.414 -11.963 7.012 -0.986 -1.247 OP2 K12 17 K12 H10 H10 H 0 1 N N N -1.924 -10.280 -1.182 -7.181 1.171 0.764 H10 K12 18 K12 H10A H10A H 0 0 N N N -2.969 -10.907 -2.530 -7.177 0.980 -1.005 H10A K12 19 K12 H1 H1 H 0 1 N N N 1.130 -5.533 -9.314 4.084 -0.837 1.008 H1 K12 20 K12 H11 H11 H 0 1 N N N -1.400 -12.735 -2.899 -8.403 -1.163 -0.776 H11 K12 21 K12 H1A H1A H 0 1 N N N 1.599 -7.015 -10.225 4.088 -1.028 -0.761 H1A K12 22 K12 H11A H11A H 0 0 N N N -0.348 -12.106 -1.558 -8.408 -0.971 0.993 H11A K12 23 K12 H2 H2 H 0 1 N N N 1.179 -8.423 -8.443 2.812 1.279 0.776 H2 K12 24 K12 H12 H12 H 0 1 N N N -3.220 -13.022 -1.134 -9.679 1.145 0.761 H12 K12 25 K12 H2A H2A H 0 1 N N N 1.733 -6.925 -7.573 2.816 1.088 -0.993 H2A K12 26 K12 H12A H12A H 0 0 N N N -1.804 -14.129 -1.016 -9.675 0.953 -1.008 H12A K12 27 K12 H3 H3 H 0 1 N N N -0.084 -7.739 -6.335 1.590 -1.055 -0.764 H3 K12 28 K12 H3A H3A H 0 1 N N N -0.742 -6.363 -7.324 1.586 -0.864 1.005 H3A K12 29 K12 H4 H4 H 0 1 N N N -1.628 -8.076 -8.929 0.314 1.252 0.773 H4 K12 30 K12 H4A H4A H 0 1 N N N -1.159 -9.346 -7.716 0.318 1.061 -0.996 H4A K12 31 K12 H5 H5 H 0 1 N N N -3.137 -7.084 -7.243 -0.908 -1.082 -0.767 H5 K12 32 K12 H5A H5A H 0 1 N N N -3.567 -8.794 -7.691 -0.913 -0.891 1.002 H5A K12 33 K12 H6 H6 H 0 1 N N N -2.127 -7.933 -5.154 -2.184 1.225 0.770 H6 K12 34 K12 H6A H6A H 0 1 N N N -3.906 -8.281 -5.298 -2.180 1.034 -0.999 H6A K12 35 K12 H7 H7 H 0 1 N N N -3.431 -10.353 -4.653 -3.407 -1.109 -0.770 H7 K12 36 K12 H7A H7A H 0 1 N N N -2.655 -10.578 -6.282 -3.411 -0.918 0.999 H7A K12 37 K12 H8 H8 H 0 1 N N N -1.127 -11.418 -4.699 -4.683 1.199 0.767 H8 K12 38 K12 H8A H8A H 0 1 N N N -0.500 -9.787 -5.200 -4.679 1.007 -1.002 H8A K12 39 K12 H9 H9 H 0 1 N N N -0.106 -9.960 -2.887 -5.905 -1.136 -0.773 H9 K12 40 K12 H9A H9A H 0 1 N N N -1.567 -8.894 -3.075 -5.909 -0.944 0.996 H9A K12 41 K12 OP3 O5 O 0 1 N Y N -0.947 -4.199 -11.134 7.785 1.174 0.038 O5 K12 42 K12 "HO3'" H25 H 0 0 N Y N -2.386 -13.192 1.021 -11.665 0.073 -0.023 H25 K12 43 K12 HOP2 H26 H 0 0 N N N -1.931 -6.724 -12.852 6.919 -0.529 -2.095 H26 K12 44 K12 HOP3 H27 H 0 0 N Y N -0.254 -3.723 -11.576 8.711 0.900 0.076 H27 K12 45 # 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 K12 P "O5'" SING N N 1 K12 P OP1 DOUB N N 2 K12 P OP2 SING N N 3 K12 C1 C2 SING N N 4 K12 C1 "O5'" SING N N 5 K12 C1 H1 SING N N 6 K12 C1 H1A SING N N 7 K12 C2 C3 SING N N 8 K12 C2 H2 SING N N 9 K12 C2 H2A SING N N 10 K12 C3 C4 SING N N 11 K12 C3 H3 SING N N 12 K12 C3 H3A SING N N 13 K12 C4 C5 SING N N 14 K12 C4 H4 SING N N 15 K12 C4 H4A SING N N 16 K12 C5 C6 SING N N 17 K12 C5 H5 SING N N 18 K12 C5 H5A SING N N 19 K12 C6 C7 SING N N 20 K12 C6 H6 SING N N 21 K12 C6 H6A SING N N 22 K12 C7 C8 SING N N 23 K12 C7 H7 SING N N 24 K12 C7 H7A SING N N 25 K12 C8 C9 SING N N 26 K12 C8 H8 SING N N 27 K12 C8 H8A SING N N 28 K12 C9 C10 SING N N 29 K12 C9 H9 SING N N 30 K12 C9 H9A SING N N 31 K12 C10 C11 SING N N 32 K12 C10 H10 SING N N 33 K12 C10 H10A SING N N 34 K12 C11 C12 SING N N 35 K12 C11 H11 SING N N 36 K12 C11 H11A SING N N 37 K12 C12 "O3'" SING N N 38 K12 C12 H12 SING N N 39 K12 C12 H12A SING N N 40 K12 P OP3 SING N N 41 K12 "O3'" "HO3'" SING N N 42 K12 OP2 HOP2 SING N N 43 K12 OP3 HOP3 SING N N 44 # 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 K12 SMILES ACDLabs 12.01 "O=P(OCCCCCCCCCCCCO)(O)O" K12 SMILES_CANONICAL CACTVS 3.370 "OCCCCCCCCCCCCO[P](O)(O)=O" K12 SMILES CACTVS 3.370 "OCCCCCCCCCCCCO[P](O)(O)=O" K12 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCCCCCOP(=O)(O)O)CCCCCO" K12 SMILES "OpenEye OEToolkits" 1.7.0 "C(CCCCCCOP(=O)(O)O)CCCCCO" K12 InChI InChI 1.03 "InChI=1S/C12H27O5P/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h13H,1-12H2,(H2,14,15,16)" K12 InChIKey InChI 1.03 QDHWEQVVRFFGKU-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 K12 "SYSTEMATIC NAME" ACDLabs 12.01 "12-hydroxydodecyl dihydrogen phosphate" K12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "12-hydroxydodecyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K12 "Create component" 2010-08-24 RCSB K12 "Modify descriptor" 2011-06-04 RCSB #