data_87O # _chem_comp.id 87O _chem_comp.name "phosphono hexadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H33 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-02 _chem_comp.pdbx_modified_date 2017-12-01 _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 336.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87O _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 5XJ7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 87O P P1 P 0 1 N N N -14.812 -7.574 -28.809 8.080 0.145 -0.032 P 87O 1 87O O1 O1 O 0 1 N N N -14.062 -8.458 -27.728 6.768 -0.787 0.017 O1 87O 2 87O O2 O2 O 0 1 N N N -14.172 -7.797 -30.104 8.016 1.026 -1.220 O2 87O 3 87O C C1 C 0 1 N N N -13.913 -11.691 -10.637 -13.162 -0.104 0.016 C 87O 4 87O O O3 O 0 1 N N N -11.949 -8.036 -27.959 5.527 1.040 -0.072 O 87O 5 87O C1 C2 C 0 1 N N N -13.043 -12.296 -11.716 -11.870 0.715 -0.027 C1 87O 6 87O C10 C3 C 0 1 N N N -10.809 -10.229 -22.043 -0.685 -0.725 0.026 C10 87O 7 87O C11 C4 C 0 1 N N N -10.932 -8.863 -22.724 0.607 0.095 -0.017 C11 87O 8 87O C12 C5 C 0 1 N N N -11.036 -8.902 -24.248 1.811 -0.849 0.028 C12 87O 9 87O C13 C6 C 0 1 N N N -12.444 -9.017 -24.826 3.102 -0.029 -0.015 C13 87O 10 87O C14 C7 C 0 1 N N N -12.470 -9.622 -26.226 4.306 -0.973 0.030 C14 87O 11 87O C15 C8 C 0 1 N N N -12.772 -8.657 -27.336 5.578 -0.166 -0.012 C15 87O 12 87O C2 C9 C 0 1 N N N -13.419 -11.907 -13.144 -10.666 -0.228 0.018 C2 87O 13 87O C3 C10 C 0 1 N N N -12.340 -12.316 -14.133 -9.375 0.591 -0.025 C3 87O 14 87O C4 C11 C 0 1 N N N -12.463 -11.786 -15.555 -8.171 -0.352 0.020 C4 87O 15 87O C5 C12 C 0 1 N N N -11.101 -11.634 -16.229 -6.879 0.467 -0.023 C5 87O 16 87O C6 C13 C 0 1 N N N -10.971 -12.172 -17.653 -5.675 -0.476 0.022 C6 87O 17 87O C7 C14 C 0 1 N N N -10.914 -11.101 -18.740 -4.384 0.343 -0.021 C7 87O 18 87O C8 C15 C 0 1 N N N -9.981 -11.412 -19.907 -3.180 -0.600 0.024 C8 87O 19 87O C9 C16 C 0 1 N N N -9.803 -10.267 -20.898 -1.888 0.219 -0.019 C9 87O 20 87O O3 O4 O 0 1 N N N -16.292 -7.958 -28.754 8.148 1.046 1.301 O3 87O 21 87O O4 O5 O 0 1 N N N -14.651 -6.142 -28.339 9.394 -0.782 -0.120 O4 87O 22 87O H1 H1 H 0 1 N N N -13.563 -12.030 -9.651 -13.194 -0.776 -0.841 H1 87O 23 87O H2 H2 H 0 1 N N N -13.853 -10.594 -10.690 -13.191 -0.688 0.936 H2 87O 24 87O H3 H3 H 0 1 N N N -14.955 -12.009 -10.785 -14.019 0.568 -0.016 H3 87O 25 87O H4 H4 H 0 1 N N N -13.108 -13.391 -11.633 -11.840 1.299 -0.947 H4 87O 26 87O H5 H5 H 0 1 N N N -12.006 -11.976 -11.537 -11.837 1.387 0.831 H5 87O 27 87O H6 H6 H 0 1 N N N -11.796 -10.506 -21.645 -0.717 -1.396 -0.831 H6 87O 28 87O H7 H7 H 0 1 N N N -10.499 -10.965 -22.799 -0.714 -1.308 0.946 H7 87O 29 87O H8 H8 H 0 1 N N N -10.045 -8.270 -22.459 0.637 0.678 -0.937 H8 87O 30 87O H9 H9 H 0 1 N N N -11.834 -8.368 -22.334 0.640 0.767 0.841 H9 87O 31 87O H10 H10 H 0 1 N N N -10.457 -9.768 -24.602 1.781 -1.432 0.948 H10 87O 32 87O H11 H11 H 0 1 N N N -10.588 -7.976 -24.639 1.778 -1.520 -0.829 H11 87O 33 87O H12 H12 H 0 1 N N N -12.887 -8.011 -24.871 3.132 0.554 -0.935 H12 87O 34 87O H13 H13 H 0 1 N N N -13.045 -9.652 -24.159 3.135 0.642 0.843 H13 87O 35 87O H14 H14 H 0 1 N N N -13.238 -10.409 -26.242 4.276 -1.556 0.950 H14 87O 36 87O H15 H15 H 0 1 N N N -11.484 -10.068 -26.422 4.273 -1.645 -0.827 H15 87O 37 87O H16 H16 H 0 1 N N N -13.555 -10.817 -13.194 -10.696 -0.812 0.938 H16 87O 38 87O H17 H17 H 0 1 N N N -14.361 -12.407 -13.415 -10.699 -0.900 -0.839 H17 87O 39 87O H18 H18 H 0 1 N N N -12.341 -13.415 -14.188 -9.345 1.174 -0.945 H18 87O 40 87O H19 H19 H 0 1 N N N -11.376 -11.970 -13.733 -9.342 1.263 0.833 H19 87O 41 87O H20 H20 H 0 1 N N N -12.957 -10.803 -15.526 -8.201 -0.936 0.940 H20 87O 42 87O H21 H21 H 0 1 N N N -13.074 -12.486 -16.143 -8.204 -1.024 -0.837 H21 87O 43 87O H22 H22 H 0 1 N N N -10.362 -12.159 -15.606 -6.850 1.051 -0.943 H22 87O 44 87O H23 H23 H 0 1 N N N -10.861 -10.561 -16.256 -6.847 1.139 0.835 H23 87O 45 87O H24 H24 H 0 1 N N N -11.838 -12.819 -17.855 -5.705 -1.060 0.942 H24 87O 46 87O H25 H25 H 0 1 N N N -10.048 -12.768 -17.711 -5.708 -1.148 -0.835 H25 87O 47 87O H26 H26 H 0 1 N N N -10.578 -10.162 -18.276 -4.354 0.926 -0.941 H26 87O 48 87O H27 H27 H 0 1 N N N -11.930 -10.969 -19.142 -4.351 1.015 0.837 H27 87O 49 87O H28 H28 H 0 1 N N N -10.388 -12.277 -20.451 -3.210 -1.184 0.944 H28 87O 50 87O H29 H29 H 0 1 N N N -8.993 -11.669 -19.498 -3.213 -1.272 -0.833 H29 87O 51 87O H30 H30 H 0 1 N N N -8.796 -10.349 -21.334 -1.856 0.891 0.839 H30 87O 52 87O H31 H31 H 0 1 N N N -9.886 -9.321 -20.342 -1.859 0.802 -0.939 H31 87O 53 87O H32 H32 H 0 1 N N N -16.565 -8.291 -29.601 8.192 0.534 2.120 H32 87O 54 87O H33 H33 H 0 1 N N N -14.157 -5.650 -28.984 10.223 -0.286 -0.153 H33 87O 55 # 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 87O O2 P DOUB N N 1 87O P O3 SING N N 2 87O P O4 SING N N 3 87O P O1 SING N N 4 87O O C15 DOUB N N 5 87O O1 C15 SING N N 6 87O C15 C14 SING N N 7 87O C14 C13 SING N N 8 87O C13 C12 SING N N 9 87O C12 C11 SING N N 10 87O C11 C10 SING N N 11 87O C10 C9 SING N N 12 87O C9 C8 SING N N 13 87O C8 C7 SING N N 14 87O C7 C6 SING N N 15 87O C6 C5 SING N N 16 87O C5 C4 SING N N 17 87O C4 C3 SING N N 18 87O C3 C2 SING N N 19 87O C2 C1 SING N N 20 87O C1 C SING N N 21 87O C H1 SING N N 22 87O C H2 SING N N 23 87O C H3 SING N N 24 87O C1 H4 SING N N 25 87O C1 H5 SING N N 26 87O C10 H6 SING N N 27 87O C10 H7 SING N N 28 87O C11 H8 SING N N 29 87O C11 H9 SING N N 30 87O C12 H10 SING N N 31 87O C12 H11 SING N N 32 87O C13 H12 SING N N 33 87O C13 H13 SING N N 34 87O C14 H14 SING N N 35 87O C14 H15 SING N N 36 87O C2 H16 SING N N 37 87O C2 H17 SING N N 38 87O C3 H18 SING N N 39 87O C3 H19 SING N N 40 87O C4 H20 SING N N 41 87O C4 H21 SING N N 42 87O C5 H22 SING N N 43 87O C5 H23 SING N N 44 87O C6 H24 SING N N 45 87O C6 H25 SING N N 46 87O C7 H26 SING N N 47 87O C7 H27 SING N N 48 87O C8 H28 SING N N 49 87O C8 H29 SING N N 50 87O C9 H30 SING N N 51 87O C9 H31 SING N N 52 87O O3 H32 SING N N 53 87O O4 H33 SING N N 54 # 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 87O InChI InChI 1.03 "InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)" 87O InChIKey InChI 1.03 KUIJPSLAGAQZTC-UHFFFAOYSA-N 87O SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)O[P](O)(O)=O" 87O SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)O[P](O)(O)=O" 87O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O" 87O SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OP(=O)(O)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 87O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phosphono hexadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87O "Create component" 2017-05-02 PDBJ 87O "Initial release" 2017-12-06 RCSB #