data_1QX # _chem_comp.id 1QX _chem_comp.name "dodecyl hydrogen (S)-(3-azidopropyl)phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H32 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 2013-05-01 _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 333.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QX _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 4KE7 _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 1QX C12 C12 C 0 1 N N N 10.449 19.960 25.798 12.502 -0.794 -0.047 C12 1QX 1 1QX C11 C11 C 0 1 N N N 11.237 19.159 26.842 11.294 0.146 -0.032 C11 1QX 2 1QX C10 C10 C 0 1 N N N 10.494 19.075 28.185 10.006 -0.679 -0.035 C10 1QX 3 1QX C9 C9 C 0 1 N N N 10.789 17.726 28.851 8.799 0.261 -0.020 C9 1QX 4 1QX C8 C8 C 0 1 N N N 9.503 17.185 29.476 7.510 -0.564 -0.024 C8 1QX 5 1QX C7 C7 C 0 1 N N N 9.429 15.668 29.283 6.303 0.376 -0.009 C7 1QX 6 1QX C6 C6 C 0 1 N N N 8.160 15.191 29.983 5.014 -0.449 -0.012 C6 1QX 7 1QX C5 C5 C 0 1 N N N 7.929 13.708 29.708 3.807 0.491 0.003 C5 1QX 8 1QX C4 C4 C 0 1 N N N 6.922 13.193 30.732 2.518 -0.334 -0.001 C4 1QX 9 1QX C3 C3 C 0 1 N N N 6.890 11.666 30.691 1.311 0.606 0.015 C3 1QX 10 1QX C2 C2 C 0 1 N N N 5.944 11.210 29.591 0.023 -0.219 0.011 C2 1QX 11 1QX C1 C1 C 0 1 N N N 6.009 9.693 29.447 -1.185 0.721 0.026 C1 1QX 12 1QX O1 O1 O 0 1 N N N 5.472 9.177 30.650 -2.388 -0.050 0.023 O1 1QX 13 1QX P1 P1 P 0 1 N N N 5.541 7.557 30.797 -3.855 0.615 0.036 P1 1QX 14 1QX O2 O2 O 0 1 N N N 5.305 6.829 29.542 -3.969 1.535 1.190 O2 1QX 15 1QX C1H C1H C 0 1 N N N 7.125 7.025 31.438 -5.114 -0.696 0.177 C1H 1QX 16 1QX C2H C2H C 0 1 N N N 7.806 8.122 32.223 -6.499 -0.059 0.315 C2H 1QX 17 1QX C3H C3H C 0 1 N N N 9.145 7.579 32.732 -7.556 -1.159 0.433 C3H 1QX 18 1QX N1 N1 N 0 1 N N N 10.107 7.498 31.619 -8.882 -0.550 0.566 N1 1QX 19 1QX N2 N2 N 1 1 N N N 10.395 8.521 31.092 -9.678 -0.766 -0.198 N2 1QX 20 1QX N3 N3 N -1 1 N N N 10.741 9.431 30.442 -10.474 -0.981 -0.961 N3 1QX 21 1QX H1 H1 H 0 1 N N N 11.016 19.994 24.856 13.420 -0.207 -0.045 H1 1QX 22 1QX H2 H2 H 0 1 N N N 9.476 19.477 25.623 12.476 -1.433 0.836 H2 1QX 23 1QX H3 H3 H 0 1 N N N 10.289 20.984 26.166 12.469 -1.413 -0.944 H3 1QX 24 1QX H4 H4 H 0 1 N N N 11.397 18.140 26.461 11.327 0.765 0.865 H4 1QX 25 1QX H5 H5 H 0 1 N N N 12.209 19.647 27.004 11.320 0.784 -0.915 H5 1QX 26 1QX H6 H6 H 0 1 N N N 10.832 19.890 28.842 9.973 -1.298 -0.932 H6 1QX 27 1QX H7 H7 H 0 1 N N N 9.412 19.169 28.011 9.980 -1.317 0.848 H7 1QX 28 1QX H8 H8 H 0 1 N N N 11.159 17.016 28.097 8.831 0.880 0.876 H8 1QX 29 1QX H9 H9 H 0 1 N N N 11.551 17.860 29.633 8.824 0.899 -0.903 H9 1QX 30 1QX H10 H10 H 0 1 N N N 9.494 17.417 30.551 7.477 -1.183 -0.920 H10 1QX 31 1QX H11 H11 H 0 1 N N N 8.635 17.657 28.992 7.485 -1.202 0.859 H11 1QX 32 1QX H12 H12 H 0 1 N N N 9.383 15.425 28.211 6.335 0.995 0.888 H12 1QX 33 1QX H13 H13 H 0 1 N N N 10.311 15.187 29.731 6.328 1.014 -0.892 H13 1QX 34 1QX H14 H14 H 0 1 N N N 8.263 15.347 31.067 4.981 -1.068 -0.909 H14 1QX 35 1QX H15 H15 H 0 1 N N N 7.301 15.767 29.609 4.989 -1.087 0.871 H15 1QX 36 1QX H16 H16 H 0 1 N N N 7.530 13.574 28.692 3.840 1.110 0.900 H16 1QX 37 1QX H17 H17 H 0 1 N N N 8.876 13.158 29.806 3.832 1.129 -0.880 H17 1QX 38 1QX H18 H18 H 0 1 N N N 7.218 13.527 31.737 2.486 -0.953 -0.897 H18 1QX 39 1QX H19 H19 H 0 1 N N N 5.923 13.587 30.494 2.493 -0.972 0.883 H19 1QX 40 1QX H20 H20 H 0 1 N N N 6.540 11.280 31.660 1.344 1.225 0.911 H20 1QX 41 1QX H21 H21 H 0 1 N N N 7.901 11.283 30.488 1.336 1.244 -0.868 H21 1QX 42 1QX H22 H22 H 0 1 N N N 6.237 11.680 28.640 -0.010 -0.838 -0.885 H22 1QX 43 1QX H23 H23 H 0 1 N N N 4.917 11.509 29.846 -0.003 -0.857 0.894 H23 1QX 44 1QX H24 H24 H 0 1 N N N 5.410 9.362 28.586 -1.152 1.340 0.923 H24 1QX 45 1QX H25 H25 H 0 1 N N N 7.050 9.363 29.318 -1.159 1.359 -0.857 H25 1QX 46 1QX H27 H27 H 0 1 N N N 6.970 6.158 32.097 -5.089 -1.321 -0.715 H27 1QX 47 1QX H28 H28 H 0 1 N N N 7.771 6.735 30.596 -4.906 -1.307 1.055 H28 1QX 48 1QX H29 H29 H 0 1 N N N 7.979 8.993 31.574 -6.524 0.566 1.208 H29 1QX 49 1QX H30 H30 H 0 1 N N N 7.176 8.418 33.074 -6.707 0.552 -0.563 H30 1QX 50 1QX H31 H31 H 0 1 N N N 8.994 6.576 33.158 -7.531 -1.785 -0.459 H31 1QX 51 1QX H32 H32 H 0 1 N N N 9.540 8.251 33.508 -7.348 -1.770 1.312 H32 1QX 52 1QX O3 O3 O 0 1 N Y N ? ? ? -4.084 1.435 -1.329 O3 1QX 53 1QX H26 H26 H 0 1 N N N ? ? ? -4.024 0.894 -2.129 H26 1QX 54 # 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 1QX C12 C11 SING N N 1 1QX C11 C10 SING N N 2 1QX C10 C9 SING N N 3 1QX C9 C8 SING N N 4 1QX C7 C8 SING N N 5 1QX C7 C6 SING N N 6 1QX C1 C2 SING N N 7 1QX C1 O1 SING N N 8 1QX O2 P1 DOUB N N 9 1QX C2 C3 SING N N 10 1QX C5 C6 SING N N 11 1QX C5 C4 SING N N 12 1QX N3 N2 DOUB N N 13 1QX O1 P1 SING N N 14 1QX C3 C4 SING N N 15 1QX P1 C1H SING N N 16 1QX N2 N1 DOUB N N 17 1QX C1H C2H SING N N 18 1QX N1 C3H SING N N 19 1QX C2H C3H SING N N 20 1QX C12 H1 SING N N 21 1QX C12 H2 SING N N 22 1QX C12 H3 SING N N 23 1QX C11 H4 SING N N 24 1QX C11 H5 SING N N 25 1QX C10 H6 SING N N 26 1QX C10 H7 SING N N 27 1QX C9 H8 SING N N 28 1QX C9 H9 SING N N 29 1QX C8 H10 SING N N 30 1QX C8 H11 SING N N 31 1QX C7 H12 SING N N 32 1QX C7 H13 SING N N 33 1QX C6 H14 SING N N 34 1QX C6 H15 SING N N 35 1QX C5 H16 SING N N 36 1QX C5 H17 SING N N 37 1QX C4 H18 SING N N 38 1QX C4 H19 SING N N 39 1QX C3 H20 SING N N 40 1QX C3 H21 SING N N 41 1QX C2 H22 SING N N 42 1QX C2 H23 SING N N 43 1QX C1 H24 SING N N 44 1QX C1 H25 SING N N 45 1QX C1H H27 SING N N 46 1QX C1H H28 SING N N 47 1QX C2H H29 SING N N 48 1QX C2H H30 SING N N 49 1QX C3H H31 SING N N 50 1QX C3H H32 SING N N 51 1QX P1 O3 SING N N 52 1QX O3 H26 SING N N 53 # 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 1QX SMILES ACDLabs 12.01 "[N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCC)O" 1QX InChI InChI 1.03 "InChI=1S/C15H32N3O3P/c1-2-3-4-5-6-7-8-9-10-11-14-21-22(19,20)15-12-13-17-18-16/h2-15H2,1H3,(H,19,20)" 1QX InChIKey InChI 1.03 AGXZEEFRFDZECI-UHFFFAOYSA-N 1QX SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]" 1QX SMILES CACTVS 3.370 "CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]" 1QX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O" 1QX SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCOP(=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 1QX "SYSTEMATIC NAME" ACDLabs 12.01 "dodecyl hydrogen (S)-(3-azidopropyl)phosphonate" 1QX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azidopropyl(dodecoxy)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 1QX "Create component" 2013-05-01 RCSB 1QX "Initial release" 2013-09-18 RCSB #