data_1R1 # _chem_comp.id 1R1 _chem_comp.name "hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H40 N3 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-02 _chem_comp.pdbx_modified_date 2013-09-13 _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 389.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1R1 _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 4KE9 _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 1R1 C16 C16 C 0 1 N N N -3.045 -8.832 46.205 15.221 0.755 -0.151 C16 1R1 1 1R1 C15 C15 C 0 1 N N N -2.581 -9.808 45.132 14.000 -0.044 0.309 C15 1R1 2 1R1 C14 C14 C 0 1 N N N -1.567 -10.771 45.744 12.725 0.652 -0.172 C14 1R1 3 1R1 C13 C13 C 0 1 N N N -1.983 -12.212 45.445 11.503 -0.147 0.288 C13 1R1 4 1R1 C12 C12 C 0 1 N N N -0.855 -12.915 44.686 10.228 0.548 -0.193 C12 1R1 5 1R1 C11 C11 C 0 1 N N N -0.753 -14.369 45.131 9.007 -0.250 0.267 C11 1R1 6 1R1 C10 C10 C 0 1 N N N 0.524 -14.973 44.560 7.732 0.445 -0.214 C10 1R1 7 1R1 C9 C9 C 0 1 N N N 1.627 -14.931 45.615 6.511 -0.354 0.246 C9 1R1 8 1R1 C8 C8 C 0 1 N N N 2.786 -14.079 45.113 5.236 0.342 -0.235 C8 1R1 9 1R1 C7 C7 C 0 1 N N N 3.958 -14.976 44.723 4.015 -0.457 0.225 C7 1R1 10 1R1 C6 C6 C 0 1 N N N 5.180 -14.611 45.558 2.740 0.238 -0.256 C6 1R1 11 1R1 C5 C5 C 0 1 N N N 5.491 -13.122 45.415 1.518 -0.560 0.204 C5 1R1 12 1R1 C4 C4 C 0 1 N N N 6.493 -12.700 46.495 0.243 0.135 -0.277 C4 1R1 13 1R1 C3 C3 C 0 1 N N N 7.879 -13.276 46.184 -0.978 -0.664 0.183 C3 1R1 14 1R1 C2 C2 C 0 1 N N N 8.798 -13.090 47.392 -2.253 0.032 -0.298 C2 1R1 15 1R1 C1 C1 C 0 1 N N N 10.254 -12.951 46.936 -3.474 -0.767 0.162 C1 1R1 16 1R1 O1 O1 O 0 1 N N N 10.819 -11.731 47.427 -4.665 -0.117 -0.287 O1 1R1 17 1R1 P1 P1 P 0 1 N N N 12.045 -12.027 48.435 -6.141 -0.683 0.018 P1 1R1 18 1R1 O2 O2 O 0 1 N N N 11.946 -11.132 49.587 -6.308 -0.866 1.477 O2 1R1 19 1R1 C1H C1H C 0 1 N N N 12.034 -13.711 49.012 -7.385 0.502 -0.592 C1H 1R1 20 1R1 C2H C2H C 0 1 N N N 10.681 -14.036 49.627 -8.783 0.025 -0.193 C2H 1R1 21 1R1 C3H C3H C 0 1 N N N 10.869 -15.021 50.773 -9.826 1.020 -0.705 C3H 1R1 22 1R1 N1 N1 N 0 1 N N N 10.705 -16.391 50.276 -11.165 0.563 -0.322 N1 1R1 23 1R1 N2 N2 N 1 1 N N N 10.257 -17.111 50.992 -11.814 1.210 0.327 N2 1R1 24 1R1 N3 N3 N -1 1 N N N 9.808 -17.937 51.590 -12.464 1.857 0.977 N3 1R1 25 1R1 H1 H1 H 0 1 N N N -3.777 -8.133 45.774 15.227 0.814 -1.239 H1 1R1 26 1R1 H2 H2 H 0 1 N N N -3.513 -9.389 47.030 15.176 1.761 0.267 H2 1R1 27 1R1 H3 H3 H 0 1 N N N -2.181 -8.269 46.587 16.129 0.260 0.192 H3 1R1 28 1R1 H4 H4 H 0 1 N N N -2.111 -9.253 44.306 14.045 -1.049 -0.109 H4 1R1 29 1R1 H5 H5 H 0 1 N N N -3.443 -10.374 44.750 13.993 -0.103 1.398 H5 1R1 30 1R1 H6 H6 H 0 1 N N N -0.574 -10.580 45.312 12.679 1.657 0.246 H6 1R1 31 1R1 H7 H7 H 0 1 N N N -1.529 -10.619 46.833 12.731 0.711 -1.260 H7 1R1 32 1R1 H8 H8 H 0 1 N N N -2.895 -12.211 44.830 11.549 -1.153 -0.130 H8 1R1 33 1R1 H9 H9 H 0 1 N N N -2.177 -12.742 46.389 11.497 -0.206 1.377 H9 1R1 34 1R1 H10 H10 H 0 1 N N N 0.097 -12.403 44.892 10.183 1.554 0.225 H10 1R1 35 1R1 H11 H11 H 0 1 N N N -1.064 -12.878 43.607 10.235 0.607 -1.281 H11 1R1 36 1R1 H12 H12 H 0 1 N N N -1.624 -14.930 44.761 9.052 -1.256 -0.151 H12 1R1 37 1R1 H13 H13 H 0 1 N N N -0.725 -14.418 46.230 9.000 -0.309 1.355 H13 1R1 38 1R1 H14 H14 H 0 1 N N N 0.336 -16.017 44.268 7.687 1.451 0.204 H14 1R1 39 1R1 H15 H15 H 0 1 N N N 0.839 -14.396 43.678 7.739 0.504 -1.302 H15 1R1 40 1R1 H16 H16 H 0 1 N N N 1.229 -14.496 46.543 6.556 -1.359 -0.172 H16 1R1 41 1R1 H17 H17 H 0 1 N N N 1.983 -15.953 45.812 6.504 -0.413 1.335 H17 1R1 42 1R1 H18 H18 H 0 1 N N N 3.103 -13.389 45.909 5.191 1.347 0.183 H18 1R1 43 1R1 H19 H19 H 0 1 N N N 2.461 -13.501 44.235 5.242 0.401 -1.323 H19 1R1 44 1R1 H20 H20 H 0 1 N N N 3.691 -16.027 44.905 4.060 -1.463 -0.193 H20 1R1 45 1R1 H21 H21 H 0 1 N N N 4.188 -14.835 43.657 4.008 -0.516 1.314 H21 1R1 46 1R1 H22 H22 H 0 1 N N N 4.980 -14.840 46.615 2.694 1.244 0.162 H22 1R1 47 1R1 H23 H23 H 0 1 N N N 6.044 -15.198 45.213 2.746 0.297 -1.344 H23 1R1 48 1R1 H24 H24 H 0 1 N N N 5.922 -12.932 44.421 1.564 -1.566 -0.214 H24 1R1 49 1R1 H25 H25 H 0 1 N N N 4.564 -12.542 45.529 1.512 -0.619 1.293 H25 1R1 50 1R1 H26 H26 H 0 1 N N N 6.554 -11.602 46.525 0.198 1.141 0.141 H26 1R1 51 1R1 H27 H27 H 0 1 N N N 6.154 -13.075 47.472 0.250 0.194 -1.365 H27 1R1 52 1R1 H28 H28 H 0 1 N N N 7.787 -14.348 45.957 -0.933 -1.669 -0.235 H28 1R1 53 1R1 H29 H29 H 0 1 N N N 8.306 -12.753 45.316 -0.985 -0.723 1.272 H29 1R1 54 1R1 H30 H30 H 0 1 N N N 8.501 -12.183 47.938 -2.298 1.038 0.120 H30 1R1 55 1R1 H31 H31 H 0 1 N N N 8.707 -13.963 48.055 -2.246 0.091 -1.386 H31 1R1 56 1R1 H32 H32 H 0 1 N N N 10.837 -13.801 47.321 -3.429 -1.773 -0.256 H32 1R1 57 1R1 H33 H33 H 0 1 N N N 10.290 -12.950 45.837 -3.481 -0.826 1.251 H33 1R1 58 1R1 H35 H35 H 0 1 N N N 12.223 -14.388 48.166 -7.197 1.482 -0.156 H35 1R1 59 1R1 H36 H36 H 0 1 N N N 12.821 -13.843 49.770 -7.320 0.569 -1.678 H36 1R1 60 1R1 H37 H37 H 0 1 N N N 10.220 -13.113 50.009 -8.970 -0.956 -0.629 H37 1R1 61 1R1 H38 H38 H 0 1 N N N 10.028 -14.483 48.863 -8.847 -0.042 0.893 H38 1R1 62 1R1 H39 H39 H 0 1 N N N 11.878 -14.903 51.195 -9.638 2.001 -0.269 H39 1R1 63 1R1 H40 H40 H 0 1 N N N 10.119 -14.822 51.553 -9.762 1.087 -1.791 H40 1R1 64 1R1 O3 O3 O 0 1 N Y N ? ? ? -6.337 -2.098 -0.725 O3 1R1 65 1R1 H34 H34 H 0 1 N N N ? ? ? -6.242 -2.054 -1.686 H34 1R1 66 # 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 1R1 C10 C11 SING N N 1 1R1 C10 C9 SING N N 2 1R1 C12 C11 SING N N 3 1R1 C12 C13 SING N N 4 1R1 C7 C8 SING N N 5 1R1 C7 C6 SING N N 6 1R1 C8 C9 SING N N 7 1R1 C15 C14 SING N N 8 1R1 C15 C16 SING N N 9 1R1 C5 C6 SING N N 10 1R1 C5 C4 SING N N 11 1R1 C13 C14 SING N N 12 1R1 C3 C4 SING N N 13 1R1 C3 C2 SING N N 14 1R1 C1 C2 SING N N 15 1R1 C1 O1 SING N N 16 1R1 O1 P1 SING N N 17 1R1 P1 C1H SING N N 18 1R1 P1 O2 DOUB N N 19 1R1 C1H C2H SING N N 20 1R1 C2H C3H SING N N 21 1R1 N1 C3H SING N N 22 1R1 N1 N2 DOUB N N 23 1R1 N2 N3 DOUB N N 24 1R1 C16 H1 SING N N 25 1R1 C16 H2 SING N N 26 1R1 C16 H3 SING N N 27 1R1 C15 H4 SING N N 28 1R1 C15 H5 SING N N 29 1R1 C14 H6 SING N N 30 1R1 C14 H7 SING N N 31 1R1 C13 H8 SING N N 32 1R1 C13 H9 SING N N 33 1R1 C12 H10 SING N N 34 1R1 C12 H11 SING N N 35 1R1 C11 H12 SING N N 36 1R1 C11 H13 SING N N 37 1R1 C10 H14 SING N N 38 1R1 C10 H15 SING N N 39 1R1 C9 H16 SING N N 40 1R1 C9 H17 SING N N 41 1R1 C8 H18 SING N N 42 1R1 C8 H19 SING N N 43 1R1 C7 H20 SING N N 44 1R1 C7 H21 SING N N 45 1R1 C6 H22 SING N N 46 1R1 C6 H23 SING N N 47 1R1 C5 H24 SING N N 48 1R1 C5 H25 SING N N 49 1R1 C4 H26 SING N N 50 1R1 C4 H27 SING N N 51 1R1 C3 H28 SING N N 52 1R1 C3 H29 SING N N 53 1R1 C2 H30 SING N N 54 1R1 C2 H31 SING N N 55 1R1 C1 H32 SING N N 56 1R1 C1 H33 SING N N 57 1R1 C1H H35 SING N N 58 1R1 C1H H36 SING N N 59 1R1 C2H H37 SING N N 60 1R1 C2H H38 SING N N 61 1R1 C3H H39 SING N N 62 1R1 C3H H40 SING N N 63 1R1 P1 O3 SING N N 64 1R1 O3 H34 SING N N 65 # 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 1R1 SMILES ACDLabs 12.01 "[N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCCCC)O" 1R1 InChI InChI 1.03 "InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)" 1R1 InChIKey InChI 1.03 HEAPPSCQSYJNSZ-UHFFFAOYSA-N 1R1 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]" 1R1 SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]" 1R1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O" 1R1 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCOP(=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 1R1 "SYSTEMATIC NAME" ACDLabs 12.01 "hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate" 1R1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azidopropyl(hexadecoxy)phosphinic 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 1R1 "Create component" 2013-05-02 RCSB 1R1 "Initial release" 2013-09-18 RCSB #