data_E9H # _chem_comp.id E9H _chem_comp.name "hexadecyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H35 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-06 _chem_comp.pdbx_modified_date 2018-10-19 _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 322.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FVJ _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 E9H O1 O1 O 0 1 N N N 144.202 236.237 -190.236 9.482 1.184 0.076 O1 E9H 1 E9H C1 C1 C 0 1 N N N 144.626 233.204 -190.419 5.780 -0.305 0.044 C1 E9H 2 E9H C2 C2 C 0 1 N N N 144.975 231.853 -189.800 4.520 0.559 -0.021 C2 E9H 3 E9H O2 O2 O 0 1 N N N 143.564 233.799 -189.677 6.936 0.533 -0.014 O2 E9H 4 E9H C3 C3 C 0 1 N N N 144.598 230.706 -190.726 3.282 -0.338 0.042 C3 E9H 5 E9H C4 C4 C 0 1 N N N 143.753 229.687 -189.969 2.022 0.526 -0.023 C4 E9H 6 E9H P1 P1 P 0 1 N N N 143.093 235.332 -189.860 8.440 -0.042 0.030 P1 E9H 7 E9H O3 O3 O 0 1 N Y N 142.509 235.771 -188.433 8.713 -0.929 -1.285 O3 E9H 8 E9H O4 O4 O 0 1 N N N 141.950 235.451 -190.970 8.611 -0.882 1.236 O4 E9H 9 E9H H1 H1 H 0 1 N N N 143.987 236.682 -191.047 10.409 0.911 0.104 H1 E9H 10 E9H H2 H2 H 0 1 N N N 145.508 233.861 -190.390 5.787 -0.869 0.976 H2 E9H 11 E9H H4 H4 H 0 1 N N N 144.429 231.742 -188.851 4.510 1.251 0.822 H4 E9H 12 E9H H6 H6 H 0 1 N N N 145.513 230.219 -191.096 3.292 -1.029 -0.801 H6 E9H 13 E9H H8 H8 H 0 1 N N N 142.986 230.436 -189.723 2.015 1.090 -0.956 H8 E9H 14 E9H C5 C5 C 0 1 N N N ? ? ? 0.784 -0.371 0.039 C5 E9H 15 E9H C6 C6 C 0 1 N N N ? ? ? -0.477 0.493 -0.025 C6 E9H 16 E9H C7 C7 C 0 1 N N N ? ? ? -1.714 -0.404 0.037 C7 E9H 17 E9H C8 C8 C 0 1 N N N ? ? ? -2.975 0.461 -0.027 C8 E9H 18 E9H C9 C9 C 0 1 N N N ? ? ? -4.213 -0.437 0.035 C9 E9H 19 E9H C10 C10 C 0 1 N N N ? ? ? -5.473 0.428 -0.029 C10 E9H 20 E9H C11 C11 C 0 1 N N N ? ? ? -6.711 -0.470 0.033 C11 E9H 21 E9H C12 C12 C 0 1 N N N ? ? ? -7.971 0.394 -0.031 C12 E9H 22 E9H C13 C13 C 0 1 N N N ? ? ? -9.209 -0.503 0.031 C13 E9H 23 E9H C14 C14 C 0 1 N N N ? ? ? -10.470 0.362 -0.034 C14 E9H 24 E9H C15 C15 C 0 1 N N N ? ? ? -11.707 -0.536 0.029 C15 E9H 25 E9H C16 C16 C 0 1 N N N ? ? ? -12.968 0.329 -0.036 C16 E9H 26 E9H H5 H5 H 0 1 N N N 144.310 233.060 -191.463 5.790 -0.997 -0.799 H5 E9H 27 E9H H7 H7 H 0 1 N N N 146.057 231.816 -189.607 4.513 1.123 -0.953 H7 E9H 28 E9H H3 H3 H 0 1 N N N 144.022 231.098 -191.577 3.289 -0.902 0.974 H3 E9H 29 E9H H9 H9 H 0 1 N N N 143.471 229.164 -190.895 2.012 1.218 0.820 H9 E9H 30 E9H H10 H10 H 0 1 N N N 141.596 236.017 -188.526 8.618 -0.442 -2.115 H10 E9H 31 E9H H11 H11 H 0 1 N N N ? ? ? 0.794 -1.062 -0.803 H11 E9H 32 E9H H12 H12 H 0 1 N N N ? ? ? 0.791 -0.935 0.972 H12 E9H 33 E9H H13 H13 H 0 1 N N N ? ? ? -0.486 1.185 0.818 H13 E9H 34 E9H H14 H14 H 0 1 N N N ? ? ? -0.483 1.057 -0.958 H14 E9H 35 E9H H15 H15 H 0 1 N N N ? ? ? -1.704 -1.095 -0.805 H15 E9H 36 E9H H16 H16 H 0 1 N N N ? ? ? -1.708 -0.968 0.970 H16 E9H 37 E9H H17 H17 H 0 1 N N N ? ? ? -2.985 1.152 0.816 H17 E9H 38 E9H H18 H18 H 0 1 N N N ? ? ? -2.982 1.024 -0.960 H18 E9H 39 E9H H19 H19 H 0 1 N N N ? ? ? -4.203 -1.128 -0.808 H19 E9H 40 E9H H20 H20 H 0 1 N N N ? ? ? -4.206 -1.001 0.968 H20 E9H 41 E9H H21 H21 H 0 1 N N N ? ? ? -5.483 1.119 0.813 H21 E9H 42 E9H H22 H22 H 0 1 N N N ? ? ? -5.480 0.992 -0.962 H22 E9H 43 E9H H23 H23 H 0 1 N N N ? ? ? -6.701 -1.161 -0.810 H23 E9H 44 E9H H24 H24 H 0 1 N N N ? ? ? -6.704 -1.034 0.966 H24 E9H 45 E9H H25 H25 H 0 1 N N N ? ? ? -7.981 1.086 0.811 H25 E9H 46 E9H H26 H26 H 0 1 N N N ? ? ? -7.978 0.959 -0.964 H26 E9H 47 E9H H27 H27 H 0 1 N N N ? ? ? -9.199 -1.194 -0.812 H27 E9H 48 E9H H28 H28 H 0 1 N N N ? ? ? -9.202 -1.067 0.964 H28 E9H 49 E9H H29 H29 H 0 1 N N N ? ? ? -10.480 1.053 0.809 H29 E9H 50 E9H H30 H30 H 0 1 N N N ? ? ? -10.476 0.925 -0.966 H30 E9H 51 E9H H31 H31 H 0 1 N N N ? ? ? -11.697 -1.227 -0.814 H31 E9H 52 E9H H32 H32 H 0 1 N N N ? ? ? -11.701 -1.100 0.961 H32 E9H 53 E9H H33 H33 H 0 1 N N N ? ? ? -13.850 -0.311 0.009 H33 E9H 54 E9H H34 H34 H 0 1 N N N ? ? ? -12.978 1.020 0.807 H34 E9H 55 E9H H35 H35 H 0 1 N N N ? ? ? -12.975 0.893 -0.968 H35 E9H 56 # 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 E9H O4 P1 DOUB N N 1 E9H C3 C4 SING N N 2 E9H C3 C2 SING N N 3 E9H C1 C2 SING N N 4 E9H C1 O2 SING N N 5 E9H O1 P1 SING N N 6 E9H P1 O2 SING N N 7 E9H P1 O3 SING N N 8 E9H O1 H1 SING N N 9 E9H C1 H2 SING N N 10 E9H C2 H4 SING N N 11 E9H C3 H6 SING N N 12 E9H C4 H8 SING N N 13 E9H C4 C5 SING N N 14 E9H C5 C6 SING N N 15 E9H C6 C7 SING N N 16 E9H C9 C10 SING N N 17 E9H C10 C11 SING N N 18 E9H C11 C12 SING N N 19 E9H C12 C13 SING N N 20 E9H C13 C14 SING N N 21 E9H C14 C15 SING N N 22 E9H C15 C16 SING N N 23 E9H C7 C8 SING N N 24 E9H C8 C9 SING N N 25 E9H C1 H5 SING N N 26 E9H C2 H7 SING N N 27 E9H C3 H3 SING N N 28 E9H C4 H9 SING N N 29 E9H O3 H10 SING N N 30 E9H C5 H11 SING N N 31 E9H C5 H12 SING N N 32 E9H C6 H13 SING N N 33 E9H C6 H14 SING N N 34 E9H C7 H15 SING N N 35 E9H C7 H16 SING N N 36 E9H C8 H17 SING N N 37 E9H C8 H18 SING N N 38 E9H C9 H19 SING N N 39 E9H C9 H20 SING N N 40 E9H C10 H21 SING N N 41 E9H C10 H22 SING N N 42 E9H C11 H23 SING N N 43 E9H C11 H24 SING N N 44 E9H C12 H25 SING N N 45 E9H C12 H26 SING N N 46 E9H C13 H27 SING N N 47 E9H C13 H28 SING N N 48 E9H C14 H29 SING N N 49 E9H C14 H30 SING N N 50 E9H C15 H31 SING N N 51 E9H C15 H32 SING N N 52 E9H C16 H33 SING N N 53 E9H C16 H34 SING N N 54 E9H C16 H35 SING N N 55 # 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 E9H InChI InChI 1.03 "InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)" E9H InChIKey InChI 1.03 ZUVCYFMOHFTGDM-UHFFFAOYSA-N E9H SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCO[P](O)(O)=O" E9H SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCO[P](O)(O)=O" E9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCOP(=O)(O)O" E9H SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCCOP(=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 E9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "hexadecyl 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 E9H "Create component" 2018-03-06 EBI E9H "Initial release" 2018-10-24 RCSB #