data_DN9 # _chem_comp.id DN9 _chem_comp.name "(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N3 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-16 _chem_comp.pdbx_modified_date 2019-11-08 _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 465.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DN9 _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 6KNK _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 DN9 C1 C1 C 0 1 N N N 52.064 -40.981 -23.689 0.149 0.831 -1.201 C1 DN9 1 DN9 C2 C2 C 0 1 N N N 51.770 -39.492 -23.556 -1.021 0.625 -0.237 C2 DN9 2 DN9 N3 N1 N 0 1 N N N 51.813 -41.744 -22.454 1.361 1.157 -0.437 N3 DN9 3 DN9 N4 N2 N 0 1 N N N 51.611 -38.845 -24.858 -2.230 0.300 -1.000 N4 DN9 4 DN9 C5 C3 C 0 1 N N N 52.083 -37.626 -25.151 -3.392 0.076 -0.356 C5 DN9 5 DN9 C6 C4 C 0 1 N N N 51.882 -37.177 -26.586 -4.635 -0.258 -1.140 C6 DN9 6 DN9 O7 O1 O 0 1 N N N 52.633 -36.900 -24.328 -3.438 0.143 0.854 O7 DN9 7 DN9 C8 C5 C 0 1 N N S 50.429 -37.245 -27.079 -5.806 -0.464 -0.177 C8 DN9 8 DN9 C9 C6 C 0 1 N N N 50.253 -36.657 -28.488 -7.068 -0.803 -0.973 C9 DN9 9 DN9 O10 O2 O 0 1 N N N 50.059 -38.624 -27.116 -5.504 -1.537 0.718 O10 DN9 10 DN9 C11 C7 C 0 1 N N N 49.513 -36.516 -26.094 -6.035 0.799 0.613 C11 DN9 11 DN9 O12 O3 O 0 1 N N N 48.634 -37.080 -25.476 -6.335 1.943 -0.023 O12 DN9 12 DN9 O13 O4 O 0 1 N N N 49.780 -35.242 -25.985 -5.948 0.782 1.818 O13 DN9 13 DN9 C14 C8 C 0 1 N N N 49.011 -37.170 -29.181 -8.246 -0.885 -0.036 C14 DN9 14 DN9 O15 O5 O 0 1 N N N 48.238 -36.243 -29.679 -8.092 -0.692 1.146 O15 DN9 15 DN9 O16 O6 O 0 1 N N N 48.755 -38.354 -29.261 -9.466 -1.173 -0.516 O16 DN9 16 DN9 P17 P1 P 0 1 N N N 56.346 -39.160 -20.309 5.289 -3.185 0.077 P17 DN9 17 DN9 O18 O7 O 0 1 N N N 55.579 -37.831 -20.351 6.636 -3.776 0.732 O18 DN9 18 DN9 O19 O8 O 0 1 N N N 56.934 -39.428 -21.703 5.231 -3.560 -1.354 O19 DN9 19 DN9 O20 O9 O 0 1 N N N 57.353 -39.239 -19.222 4.009 -3.791 0.843 O20 DN9 20 DN9 O21 O10 O 0 1 N N N 55.269 -40.290 -20.031 5.286 -1.581 0.212 O21 DN9 21 DN9 C22 C9 C 0 1 N N N 55.490 -41.612 -20.546 4.275 -0.753 -0.365 C22 DN9 22 DN9 C23 C10 C 0 1 Y N N 54.409 -42.464 -19.939 4.569 0.692 -0.053 C23 DN9 23 DN9 C24 C11 C 0 1 Y N N 54.753 -43.376 -18.962 5.684 1.033 0.690 C24 DN9 24 DN9 N25 N3 N 0 1 Y N N 53.909 -44.254 -18.408 5.951 2.294 0.968 N25 DN9 25 DN9 C26 C12 C 0 1 Y N N 52.637 -44.256 -18.822 5.175 3.276 0.554 C26 DN9 26 DN9 C27 C13 C 0 1 Y N N 52.179 -43.341 -19.785 4.039 3.012 -0.196 C27 DN9 27 DN9 C28 C14 C 0 1 Y N N 53.067 -42.423 -20.352 3.730 1.693 -0.513 C28 DN9 28 DN9 C29 C15 C 0 1 N N N 52.589 -41.317 -21.278 2.508 1.362 -1.331 C29 DN9 29 DN9 O30 O11 O 0 1 N N N 50.868 -43.309 -20.126 3.241 4.028 -0.620 O30 DN9 30 DN9 C31 C16 C 0 1 N N N 51.725 -45.294 -18.236 5.526 4.700 0.900 C31 DN9 31 DN9 H1 H1 H 0 1 N N N 51.427 -41.391 -24.487 0.315 -0.083 -1.772 H1 DN9 32 DN9 H2 H2 H 0 1 N N N 53.122 -41.103 -23.965 -0.081 1.649 -1.883 H2 DN9 33 DN9 H3 H3 H 0 1 N N N 52.603 -39.012 -23.021 -0.791 -0.193 0.445 H3 DN9 34 DN9 H4 H4 H 0 1 N N N 50.842 -39.364 -22.980 -1.187 1.539 0.334 H4 DN9 35 DN9 H5 H5 H 0 1 N N N 50.842 -41.658 -22.230 1.212 1.964 0.151 H5 DN9 36 DN9 H7 H7 H 0 1 N N N 51.120 -39.343 -25.573 -2.193 0.247 -1.967 H7 DN9 37 DN9 H8 H8 H 0 1 N N N 52.495 -37.819 -27.236 -4.865 0.560 -1.822 H8 DN9 38 DN9 H9 H9 H 0 1 N N N 52.225 -36.135 -26.671 -4.470 -1.172 -1.711 H9 DN9 39 DN9 H10 H10 H 0 1 N N N 51.131 -36.925 -29.094 -7.248 -0.027 -1.716 H10 DN9 40 DN9 H11 H11 H 0 1 N N N 50.184 -35.562 -28.407 -6.935 -1.762 -1.474 H11 DN9 41 DN9 H12 H12 H 0 1 N N N 50.162 -39.003 -26.251 -5.345 -2.383 0.277 H12 DN9 42 DN9 H13 H13 H 0 1 N N N 48.188 -36.455 -24.917 -6.473 2.727 0.526 H13 DN9 43 DN9 H14 H14 H 0 1 N N N 47.935 -38.470 -29.727 -10.190 -1.214 0.123 H14 DN9 44 DN9 H15 H15 H 0 1 N N N 55.632 -37.462 -21.225 6.705 -4.740 0.686 H15 DN9 45 DN9 H16 H16 H 0 1 N N N 58.203 -39.446 -19.592 3.982 -3.584 1.787 H16 DN9 46 DN9 H17 H17 H 0 1 N N N 55.412 -41.615 -21.643 4.261 -0.896 -1.446 H17 DN9 47 DN9 H18 H18 H 0 1 N N N 56.483 -41.980 -20.248 3.303 -1.023 0.049 H18 DN9 48 DN9 H19 H19 H 0 1 N N N 55.777 -43.381 -18.620 6.344 0.257 1.048 H19 DN9 49 DN9 H20 H20 H 0 1 N N N 53.476 -40.775 -21.639 2.690 0.452 -1.903 H20 DN9 50 DN9 H21 H21 H 0 1 N N N 51.958 -40.635 -20.689 2.294 2.184 -2.014 H21 DN9 51 DN9 H22 H22 H 0 1 N N N 50.402 -43.992 -19.658 3.486 4.386 -1.485 H22 DN9 52 DN9 H23 H23 H 0 1 N N N 52.286 -45.916 -17.523 6.164 5.117 0.121 H23 DN9 53 DN9 H24 H24 H 0 1 N N N 50.893 -44.798 -17.714 4.613 5.291 0.977 H24 DN9 54 DN9 H25 H25 H 0 1 N N N 51.327 -45.929 -19.041 6.055 4.723 1.853 H25 DN9 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 DN9 O15 C14 DOUB N N 1 DN9 O16 C14 SING N N 2 DN9 C14 C9 SING N N 3 DN9 C9 C8 SING N N 4 DN9 O10 C8 SING N N 5 DN9 C8 C6 SING N N 6 DN9 C8 C11 SING N N 7 DN9 C6 C5 SING N N 8 DN9 C11 O13 DOUB N N 9 DN9 C11 O12 SING N N 10 DN9 C5 N4 SING N N 11 DN9 C5 O7 DOUB N N 12 DN9 N4 C2 SING N N 13 DN9 C1 C2 SING N N 14 DN9 C1 N3 SING N N 15 DN9 N3 C29 SING N N 16 DN9 O19 P17 DOUB N N 17 DN9 C29 C28 SING N N 18 DN9 C22 O21 SING N N 19 DN9 C22 C23 SING N N 20 DN9 C28 C23 DOUB Y N 21 DN9 C28 C27 SING Y N 22 DN9 O18 P17 SING N N 23 DN9 P17 O21 SING N N 24 DN9 P17 O20 SING N N 25 DN9 O30 C27 SING N N 26 DN9 C23 C24 SING Y N 27 DN9 C27 C26 DOUB Y N 28 DN9 C24 N25 DOUB Y N 29 DN9 C26 N25 SING Y N 30 DN9 C26 C31 SING N N 31 DN9 C1 H1 SING N N 32 DN9 C1 H2 SING N N 33 DN9 C2 H3 SING N N 34 DN9 C2 H4 SING N N 35 DN9 N3 H5 SING N N 36 DN9 N4 H7 SING N N 37 DN9 C6 H8 SING N N 38 DN9 C6 H9 SING N N 39 DN9 C9 H10 SING N N 40 DN9 C9 H11 SING N N 41 DN9 O10 H12 SING N N 42 DN9 O12 H13 SING N N 43 DN9 O16 H14 SING N N 44 DN9 O18 H15 SING N N 45 DN9 O20 H16 SING N N 46 DN9 C22 H17 SING N N 47 DN9 C22 H18 SING N N 48 DN9 C24 H19 SING N N 49 DN9 C29 H20 SING N N 50 DN9 C29 H21 SING N N 51 DN9 O30 H22 SING N N 52 DN9 C31 H23 SING N N 53 DN9 C31 H24 SING N N 54 DN9 C31 H25 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 DN9 InChI InChI 1.03 "InChI=1S/C16H24N3O11P/c1-9-14(23)11(10(6-19-9)8-30-31(27,28)29)7-17-2-3-18-12(20)4-16(26,15(24)25)5-13(21)22/h6,17,23,26H,2-5,7-8H2,1H3,(H,18,20)(H,21,22)(H,24,25)(H2,27,28,29)/t16-/m0/s1" DN9 InChIKey InChI 1.03 LHKUXYWSSPZJHQ-INIZCTEOSA-N DN9 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C@](O)(CC(O)=O)C(O)=O)c1O" DN9 SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O" DN9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)CNCCNC(=O)C[C@](CC(=O)O)(C(=O)O)O)O" DN9 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)CNCCNC(=O)CC(CC(=O)O)(C(=O)O)O)O" # _pdbx_chem_comp_identifier.comp_id DN9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic 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 DN9 "Create component" 2019-08-16 PDBJ DN9 "Initial release" 2019-11-13 RCSB ##