data_4S7 # _chem_comp.id 4S7 _chem_comp.name "1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H45 N3 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "octadecyl hydrogen (R)-(3-azidopropyl)phosphonate" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-05-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 418.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4S7 _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 4ZXF _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 4S7 C2 C1 C 0 1 N N N 3.562 48.644 -12.530 9.905 0.043 0.200 C2 4S7 1 4S7 C9 C2 C 0 1 N N N -0.992 51.863 -19.130 -1.618 0.192 0.269 C9 4S7 2 4S7 C10 C3 C 0 1 N N N -1.742 51.016 -20.099 -2.889 -0.506 -0.217 C10 4S7 3 4S7 C4 C4 C 0 1 N N N 0.726 48.173 -14.970 4.601 -0.776 -0.159 C4 4S7 4 4S7 C3 C5 C 0 1 N N N 3.817 49.995 -11.963 10.943 1.038 0.721 C3 4S7 5 4S7 C8 C6 C 0 1 N N N 0.103 51.067 -18.536 -0.393 -0.596 -0.198 C8 4S7 6 4S7 C7 C7 C 0 1 N N N -0.337 50.535 -17.230 0.879 0.102 0.289 C7 4S7 7 4S7 C6 C8 C 0 1 N N N 0.854 50.091 -16.473 2.104 -0.686 -0.178 C6 4S7 8 4S7 C5 C9 C 0 1 N N N 0.933 48.606 -16.380 3.376 0.013 0.308 C5 4S7 9 4S7 P1 P1 P 0 1 N N N 1.878 46.684 -13.222 7.267 -0.679 -0.015 P1 4S7 10 4S7 C1 C10 C 0 1 N N N 2.117 48.286 -12.393 8.505 0.508 0.604 C1 4S7 11 4S7 O2 O1 O 0 1 N N N 3.305 46.254 -13.548 7.435 -0.848 -1.476 O2 4S7 12 4S7 O3 O2 O 0 1 N N N 1.558 47.118 -14.681 5.788 -0.123 0.295 O3 4S7 13 4S7 N1 N1 N 0 1 N N N 4.097 50.941 -13.000 12.284 0.593 0.334 N1 4S7 14 4S7 N2 N2 N 1 1 N N N 5.269 51.074 -13.293 12.930 1.249 -0.311 N2 4S7 15 4S7 N3 N3 N 0 1 N N N 6.460 51.140 -13.544 13.576 1.905 -0.956 N3 4S7 16 4S7 C11 C11 C 0 1 N N N -2.576 51.859 -20.987 -4.115 0.282 0.250 C11 4S7 17 4S7 C12 C12 C 0 1 N N N -4.009 51.558 -20.805 -5.386 -0.417 -0.236 C12 4S7 18 4S7 C13 C13 C 0 1 N N N -4.758 52.811 -20.605 -6.612 0.372 0.231 C13 4S7 19 4S7 C14 C14 C 0 1 N N N -5.964 52.792 -21.451 -7.883 -0.327 -0.255 C14 4S7 20 4S7 C15 C15 C 0 1 N N N -7.046 53.496 -20.746 -9.108 0.461 0.212 C15 4S7 21 4S7 C16 C16 C 0 1 N N N -8.266 53.250 -21.526 -10.380 -0.237 -0.274 C16 4S7 22 4S7 C17 C17 C 0 1 N N N -8.531 51.809 -21.596 -11.605 0.551 0.193 C17 4S7 23 4S7 C18 C18 C 0 1 N N N -9.824 51.606 -22.280 -12.877 -0.147 -0.294 C18 4S7 24 4S7 C19 C19 C 0 1 N N N -10.144 50.167 -22.423 -14.102 0.641 0.174 C19 4S7 25 4S7 C20 C20 C 0 1 N N N -9.081 49.504 -23.216 -15.373 -0.058 -0.313 C20 4S7 26 4S7 C21 C21 C 0 1 N N N -9.663 48.504 -24.144 -16.599 0.731 0.154 C21 4S7 27 4S7 H1 H1 H 0 1 N N N 4.172 47.904 -11.991 9.969 -0.015 -0.886 H1 4S7 28 4S7 H2 H2 H 0 1 N N N 3.837 48.640 -13.595 10.099 -0.941 0.629 H2 4S7 29 4S7 H3 H3 H 0 1 N N N -0.572 52.735 -19.652 -1.579 1.201 -0.140 H3 4S7 30 4S7 H4 H4 H 0 1 N N N -1.672 52.204 -18.336 -1.625 0.242 1.358 H4 4S7 31 4S7 H5 H5 H 0 1 N N N -2.391 50.321 -19.546 -2.883 -0.556 -1.306 H5 4S7 32 4S7 H6 H6 H 0 1 N N N -1.027 50.444 -20.709 -2.929 -1.516 0.193 H6 4S7 33 4S7 H7 H7 H 0 1 N N N 0.950 49.011 -14.294 4.562 -1.785 0.250 H7 4S7 34 4S7 H8 H8 H 0 1 N N N -0.320 47.861 -14.833 4.608 -0.826 -1.248 H8 4S7 35 4S7 H9 H9 H 0 1 N N N 4.679 49.942 -11.281 10.750 2.022 0.293 H9 4S7 36 4S7 H10 H10 H 0 1 N N N 2.928 50.325 -11.405 10.879 1.096 1.807 H10 4S7 37 4S7 H11 H11 H 0 1 N N N 0.357 50.233 -19.206 -0.432 -1.605 0.212 H11 4S7 38 4S7 H12 H12 H 0 1 N N N 0.987 51.706 -18.394 -0.386 -0.646 -1.286 H12 4S7 39 4S7 H13 H13 H 0 1 N N N -0.861 51.322 -16.667 0.918 1.112 -0.121 H13 4S7 40 4S7 H14 H14 H 0 1 N N N -1.015 49.683 -17.387 0.872 0.152 1.377 H14 4S7 41 4S7 H15 H15 H 0 1 N N N 1.756 50.464 -16.980 2.065 -1.695 0.231 H15 4S7 42 4S7 H16 H16 H 0 1 N N N 0.805 50.509 -15.457 2.111 -0.736 -1.267 H16 4S7 43 4S7 H17 H17 H 0 1 N N N 0.155 48.159 -17.016 3.369 0.062 1.397 H17 4S7 44 4S7 H18 H18 H 0 1 N N N 1.923 48.272 -16.722 3.415 1.022 -0.102 H18 4S7 45 4S7 H19 H19 H 0 1 N N N 1.492 49.054 -12.871 8.440 0.566 1.691 H19 4S7 46 4S7 H20 H20 H 0 1 N N N 1.848 48.204 -11.329 8.311 1.492 0.176 H20 4S7 47 4S7 H22 H22 H 0 1 N N N 6.973 50.390 -13.126 13.536 1.826 -1.922 H22 4S7 48 4S7 H23 H23 H 0 1 N N N -2.297 51.665 -22.033 -4.121 0.332 1.339 H23 4S7 49 4S7 H24 H24 H 0 1 N N N -2.398 52.918 -20.750 -4.075 1.291 -0.159 H24 4S7 50 4S7 H25 H25 H 0 1 N N N -4.391 51.042 -21.699 -5.380 -0.466 -1.325 H25 4S7 51 4S7 H26 H26 H 0 1 N N N -4.138 50.911 -19.925 -5.426 -1.426 0.174 H26 4S7 52 4S7 H27 H27 H 0 1 N N N -4.126 53.667 -20.884 -6.618 0.421 1.320 H27 4S7 53 4S7 H28 H28 H 0 1 N N N -5.051 52.901 -19.548 -6.572 1.381 -0.179 H28 4S7 54 4S7 H29 H29 H 0 1 N N N -6.264 51.752 -21.645 -7.877 -0.377 -1.344 H29 4S7 55 4S7 H30 H30 H 0 1 N N N -5.754 53.297 -22.406 -7.923 -1.336 0.154 H30 4S7 56 4S7 H31 H31 H 0 1 N N N -6.833 54.574 -20.699 -9.115 0.511 1.301 H31 4S7 57 4S7 H32 H32 H 0 1 N N N -7.158 53.100 -19.726 -9.069 1.471 -0.198 H32 4S7 58 4S7 H33 H33 H 0 1 N N N -8.135 53.647 -22.544 -10.373 -0.287 -1.363 H33 4S7 59 4S7 H34 H34 H 0 1 N N N -9.116 53.754 -21.043 -10.419 -1.246 0.135 H34 4S7 60 4S7 H35 H35 H 0 1 N N N -8.578 51.390 -20.580 -11.612 0.601 1.281 H35 4S7 61 4S7 H36 H36 H 0 1 N N N -7.729 51.311 -22.161 -11.566 1.561 -0.217 H36 4S7 62 4S7 H37 H37 H 0 1 N N N -9.775 52.062 -23.280 -12.870 -0.197 -1.382 H37 4S7 63 4S7 H38 H38 H 0 1 N N N -10.618 52.092 -21.694 -12.916 -1.157 0.116 H38 4S7 64 4S7 H39 H39 H 0 1 N N N -11.110 50.055 -22.937 -14.108 0.691 1.262 H39 4S7 65 4S7 H40 H40 H 0 1 N N N -10.203 49.703 -21.427 -14.062 1.650 -0.236 H40 4S7 66 4S7 H41 H41 H 0 1 N N N -8.383 48.998 -22.532 -15.367 -0.107 -1.402 H41 4S7 67 4S7 H42 H42 H 0 1 N N N -8.538 50.263 -23.798 -15.413 -1.067 0.097 H42 4S7 68 4S7 H43 H43 H 0 1 N N N -8.858 48.026 -24.721 -17.505 0.233 -0.192 H43 4S7 69 4S7 H44 H44 H 0 1 N N N -10.204 47.740 -23.567 -16.605 0.780 1.243 H44 4S7 70 4S7 H45 H45 H 0 1 N N N -10.359 49.005 -24.833 -16.559 1.740 -0.255 H45 4S7 71 4S7 O1 O3 O 0 1 N N N ? ? ? 7.472 -2.098 0.716 O1 4S7 72 4S7 H21 H21 H 0 1 N N N ? ? ? 7.376 -2.063 1.678 H21 4S7 73 # # 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 4S7 C21 C20 SING N N 1 4S7 C20 C19 SING N N 2 4S7 C19 C18 SING N N 3 4S7 C18 C17 SING N N 4 4S7 C17 C16 SING N N 5 4S7 C16 C15 SING N N 6 4S7 C14 C15 SING N N 7 4S7 C14 C13 SING N N 8 4S7 C11 C12 SING N N 9 4S7 C11 C10 SING N N 10 4S7 C12 C13 SING N N 11 4S7 C10 C9 SING N N 12 4S7 C9 C8 SING N N 13 4S7 C8 C7 SING N N 14 4S7 C7 C6 SING N N 15 4S7 C6 C5 SING N N 16 4S7 C5 C4 SING N N 17 4S7 C4 O3 SING N N 18 4S7 O3 P1 SING N N 19 4S7 O2 P1 DOUB N N 20 4S7 N3 N2 DOUB N N 21 4S7 N2 N1 DOUB N N 22 4S7 P1 C1 SING N N 23 4S7 N1 C3 SING N N 24 4S7 C2 C1 SING N N 25 4S7 C2 C3 SING N N 26 4S7 C2 H1 SING N N 27 4S7 C2 H2 SING N N 28 4S7 C9 H3 SING N N 29 4S7 C9 H4 SING N N 30 4S7 C10 H5 SING N N 31 4S7 C10 H6 SING N N 32 4S7 C4 H7 SING N N 33 4S7 C4 H8 SING N N 34 4S7 C3 H9 SING N N 35 4S7 C3 H10 SING N N 36 4S7 C8 H11 SING N N 37 4S7 C8 H12 SING N N 38 4S7 C7 H13 SING N N 39 4S7 C7 H14 SING N N 40 4S7 C6 H15 SING N N 41 4S7 C6 H16 SING N N 42 4S7 C5 H17 SING N N 43 4S7 C5 H18 SING N N 44 4S7 C1 H19 SING N N 45 4S7 C1 H20 SING N N 46 4S7 N3 H22 SING N N 47 4S7 C11 H23 SING N N 48 4S7 C11 H24 SING N N 49 4S7 C12 H25 SING N N 50 4S7 C12 H26 SING N N 51 4S7 C13 H27 SING N N 52 4S7 C13 H28 SING N N 53 4S7 C14 H29 SING N N 54 4S7 C14 H30 SING N N 55 4S7 C15 H31 SING N N 56 4S7 C15 H32 SING N N 57 4S7 C16 H33 SING N N 58 4S7 C16 H34 SING N N 59 4S7 C17 H35 SING N N 60 4S7 C17 H36 SING N N 61 4S7 C18 H37 SING N N 62 4S7 C18 H38 SING N N 63 4S7 C19 H39 SING N N 64 4S7 C19 H40 SING N N 65 4S7 C20 H41 SING N N 66 4S7 C20 H42 SING N N 67 4S7 C21 H43 SING N N 68 4S7 C21 H44 SING N N 69 4S7 C21 H45 SING N N 70 4S7 P1 O1 SING N N 71 4S7 O1 H21 SING N N 72 # # 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 4S7 SMILES ACDLabs 12.01 "C(CP(O)(=O)OCCCCCCCCCCCCCCCCCC)C\N=[N+]=N" 4S7 InChI InChI 1.03 "InChI=1S/C21H44N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-28(25,26)21-18-19-23-24-22/h22H,2-21H2,1H3/p+1" 4S7 InChIKey InChI 1.03 ZBOFNSYOCJATLZ-UHFFFAOYSA-O 4S7 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=N" 4S7 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=N" 4S7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=N)O" 4S7 SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=N)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 4S7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium" 4S7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "azanylidene-[3-[octadecoxy(oxidanyl)phosphoryl]propylimino]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4S7 "Create component" 2015-05-20 EBI 4S7 "Initial release" 2016-05-25 RCSB 4S7 "Other modification" 2019-09-04 EBI 4S7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4S7 _pdbx_chem_comp_synonyms.name "octadecyl hydrogen (R)-(3-azidopropyl)phosphonate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##