data_9TD # _chem_comp.id 9TD _chem_comp.name "1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _chem_comp.pdbx_modified_date 2018-06-01 _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 449.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TD _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 5W19 _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 9TD C05 C1 C 0 1 N N N 73.640 202.807 52.912 3.543 0.227 -0.197 C05 9TD 1 9TD C06 C2 C 0 1 Y N N 72.784 201.815 53.634 2.855 -1.100 -0.008 C06 9TD 2 9TD C07 C3 C 0 1 Y N N 73.313 200.585 54.002 1.453 -1.176 0.038 C07 9TD 3 9TD C08 C4 C 0 1 N N N 74.583 200.281 53.711 0.627 0.028 -0.095 C08 9TD 4 9TD C10 C5 C -1 1 N N N 76.476 198.804 53.986 -1.439 1.025 -0.145 C10 9TD 5 9TD C11 C6 C 0 1 N N N 77.408 199.630 53.174 -2.814 0.999 -0.762 C11 9TD 6 9TD C12 C7 C 0 1 N N R 78.329 200.482 54.050 -3.704 0.027 0.015 C12 9TD 7 9TD C13 C8 C 0 1 Y N N 79.165 199.653 54.969 -5.071 -0.063 -0.622 C13 9TD 8 9TD C14 C9 C 0 1 Y N N 78.869 199.982 56.291 -5.978 0.374 0.336 C14 9TD 9 9TD C16 C10 C 0 1 N N N 77.519 201.344 55.040 -3.980 0.558 1.406 C16 9TD 10 9TD C18 C11 C 0 1 Y N N 79.509 199.347 57.340 -7.335 0.398 0.019 C18 9TD 11 9TD C19 C12 C 0 1 Y N N 80.462 198.365 57.049 -7.761 -0.009 -1.229 C19 9TD 12 9TD C20 C13 C 0 1 Y N N 80.757 198.036 55.718 -6.849 -0.443 -2.173 C20 9TD 13 9TD C21 C14 C 0 1 Y N N 80.109 198.685 54.664 -5.500 -0.468 -1.865 C21 9TD 14 9TD C22 C15 C 0 1 N N N 76.835 197.348 54.327 -0.964 2.186 0.437 C22 9TD 15 9TD C25 C16 C 0 1 Y N N 72.511 199.664 54.672 0.864 -2.444 0.216 C25 9TD 16 9TD C27 C17 C 0 1 Y N N 71.196 200.001 54.964 1.686 -3.550 0.337 C27 9TD 17 9TD C28 C18 C 0 1 N N N 70.325 199.021 55.686 1.073 -4.913 0.527 C28 9TD 18 9TD C30 C19 C 0 1 Y N N 71.463 202.109 53.948 3.591 -2.258 0.116 C30 9TD 19 9TD N09 N1 N 1 1 N N N 75.112 199.219 54.239 -0.678 -0.076 -0.160 N09 9TD 20 9TD N15 N2 N 0 1 N N N 77.886 200.993 56.423 -5.309 0.729 1.508 N15 9TD 21 9TD N29 N3 N 0 1 Y N N 70.714 201.202 54.598 2.999 -3.426 0.287 N29 9TD 22 9TD O01 O1 O 0 1 N N N 76.058 202.184 51.210 7.500 0.641 -0.503 O01 9TD 23 9TD O03 O2 O 0 1 N N N 74.676 202.624 49.267 5.689 1.985 -1.637 O03 9TD 24 9TD O04 O3 O 0 1 N N N 73.573 202.557 51.535 4.958 0.031 -0.215 O04 9TD 25 9TD O17 O4 O 0 1 N N N 76.701 202.176 54.730 -3.157 0.784 2.268 O17 9TD 26 9TD O23 O5 O 0 1 N N N 77.893 196.843 53.902 -0.278 2.128 1.447 O23 9TD 27 9TD O24 O6 O 0 1 N N N 76.058 196.666 55.032 -1.259 3.389 -0.112 O24 9TD 28 9TD O26 O7 O 0 1 N N N 73.002 198.456 55.039 -0.487 -2.577 0.269 O26 9TD 29 9TD O31 O8 O 0 1 N N N 75.156 204.394 50.846 5.913 2.230 0.865 O31 9TD 30 9TD P02 P1 P 0 1 N N N 74.895 202.944 50.696 6.008 1.238 -0.399 P02 9TD 31 9TD H1 H1 H 0 1 N N N 74.681 202.712 53.253 3.225 0.670 -1.140 H1 9TD 32 9TD H2 H2 H 0 1 N N N 73.278 203.825 53.119 3.279 0.893 0.625 H2 9TD 33 9TD H3 H3 H 0 1 N N N 75.159 200.909 53.047 1.093 1.001 -0.140 H3 9TD 34 9TD H5 H5 H 0 1 N N N 78.025 198.963 52.553 -3.248 1.999 -0.724 H5 9TD 35 9TD H6 H6 H 0 1 N N N 76.820 200.295 52.525 -2.740 0.674 -1.799 H6 9TD 36 9TD H7 H7 H 0 1 N N N 78.963 201.125 53.422 -3.239 -0.958 0.065 H7 9TD 37 9TD H8 H8 H 0 1 N N N 79.278 199.604 58.363 -8.053 0.735 0.751 H8 9TD 38 9TD H9 H9 H 0 1 N N N 80.973 197.858 57.854 -8.814 0.010 -1.469 H9 9TD 39 9TD H10 H10 H 0 1 N N N 81.492 197.274 55.506 -7.188 -0.761 -3.148 H10 9TD 40 9TD H11 H11 H 0 1 N N N 80.338 198.439 53.638 -4.784 -0.806 -2.600 H11 9TD 41 9TD H12 H12 H 0 1 N N N 69.325 199.455 55.830 0.899 -5.373 -0.446 H12 9TD 42 9TD H13 H13 H 0 1 N N N 70.242 198.098 55.093 1.752 -5.538 1.108 H13 9TD 43 9TD H14 H14 H 0 1 N N N 70.768 198.789 56.666 0.126 -4.815 1.057 H14 9TD 44 9TD H15 H15 H 0 1 N N N 71.039 203.063 53.671 4.669 -2.209 0.077 H15 9TD 45 9TD H16 H16 H 0 1 N N N 77.521 201.383 57.269 -5.752 1.062 2.304 H16 9TD 46 9TD H17 H17 H 0 1 N N N 76.420 201.649 50.513 8.186 1.313 -0.615 H17 9TD 47 9TD H18 H18 H 0 1 N N N 76.418 195.795 55.149 -0.883 4.142 0.365 H18 9TD 48 9TD H19 H19 H 0 1 N N N 72.324 197.959 55.482 -0.901 -2.728 -0.592 H19 9TD 49 9TD H20 H20 H 0 1 N N N 75.127 204.811 49.993 6.111 1.807 1.712 H20 9TD 50 9TD H21 H21 H 0 1 N N N 74.550 198.661 54.850 -1.092 -0.951 -0.218 H21 9TD 51 # 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 9TD O03 P02 DOUB N N 1 9TD P02 O31 SING N N 2 9TD P02 O01 SING N N 3 9TD P02 O04 SING N N 4 9TD O04 C05 SING N N 5 9TD C05 C06 SING N N 6 9TD C11 C10 SING N N 7 9TD C11 C12 SING N N 8 9TD C06 C30 DOUB Y N 9 9TD C06 C07 SING Y N 10 9TD C08 C07 SING N N 11 9TD C08 N09 DOUB N N 12 9TD O23 C22 DOUB N N 13 9TD C30 N29 SING Y N 14 9TD C10 N09 SING N N 15 9TD C10 C22 SING N N 16 9TD C07 C25 DOUB Y N 17 9TD C12 C13 SING N N 18 9TD C12 C16 SING N N 19 9TD C22 O24 SING N N 20 9TD N29 C27 DOUB Y N 21 9TD C21 C13 DOUB Y N 22 9TD C21 C20 SING Y N 23 9TD C25 C27 SING Y N 24 9TD C25 O26 SING N N 25 9TD O17 C16 DOUB N N 26 9TD C27 C28 SING N N 27 9TD C13 C14 SING Y N 28 9TD C16 N15 SING N N 29 9TD C20 C19 DOUB Y N 30 9TD C14 N15 SING N N 31 9TD C14 C18 DOUB Y N 32 9TD C19 C18 SING Y N 33 9TD C05 H1 SING N N 34 9TD C05 H2 SING N N 35 9TD C08 H3 SING N N 36 9TD C11 H5 SING N N 37 9TD C11 H6 SING N N 38 9TD C12 H7 SING N N 39 9TD C18 H8 SING N N 40 9TD C19 H9 SING N N 41 9TD C20 H10 SING N N 42 9TD C21 H11 SING N N 43 9TD C28 H12 SING N N 44 9TD C28 H13 SING N N 45 9TD C28 H14 SING N N 46 9TD C30 H15 SING N N 47 9TD N15 H16 SING N N 48 9TD O01 H17 SING N N 49 9TD O24 H18 SING N N 50 9TD O26 H19 SING N N 51 9TD O31 H20 SING N N 52 9TD N09 H21 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 9TD SMILES ACDLabs 12.01 "C(c1cnc(c(c1\C=[NH+]\[C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O" 9TD InChI InChI 1.03 "InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1" 9TD InChIKey InChI 1.03 QWYZKAZTPCEUQJ-CYBMUJFWSA-N 9TD SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@H]2C(=O)Nc3ccccc23)C(O)=O)c1O" 9TD SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O" 9TD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@@H]2c3ccccc3NC2=O)C(=O)O)O" 9TD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC2=O)C(=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 9TD "SYSTEMATIC NAME" ACDLabs 12.01 "1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide" 9TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[1-oxidanyl-1-oxidanylidene-3-[(3~{R})-2-oxidanylidene-1,3-dihydroindol-3-yl]propan-2-yl]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 9TD "Create component" 2017-06-07 RCSB 9TD "Initial release" 2018-06-06 RCSB #