data_O3Z # _chem_comp.id O3Z _chem_comp.name "(2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-28 _chem_comp.pdbx_modified_date 2020-04-10 _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 336.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O3Z _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 6TI4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O3Z C3 C1 C 0 1 Y N N -11.109 -39.391 1.222 1.197 2.744 -0.315 C3 O3Z 1 O3Z C4 C2 C 0 1 Y N N -10.834 -40.729 1.440 0.621 1.493 -0.512 C4 O3Z 2 O3Z C6 C3 C 0 1 Y N N -11.109 -41.078 -0.954 -1.398 2.368 0.415 C6 O3Z 3 O3Z C2 C4 C 0 1 Y N N -11.368 -38.924 -0.060 0.433 3.757 0.245 C2 O3Z 4 O3Z OXT O1 O 0 1 N N N -7.658 -38.448 5.364 4.096 -1.245 1.408 OXT O3Z 5 O3Z C C5 C 0 1 N N N -8.470 -39.294 5.128 3.976 -1.857 0.373 C O3Z 6 O3Z O O2 O 0 1 N N N -9.527 -39.263 5.727 4.827 -2.852 0.079 O O3Z 7 O3Z CA C6 C 0 1 N N R -8.045 -40.333 4.102 2.869 -1.504 -0.587 CA O3Z 8 O3Z CB C7 C 0 1 N N N -7.791 -41.554 4.923 1.962 -2.719 -0.789 CB O3Z 9 O3Z OG O3 O 0 1 N N N -8.992 -42.267 5.279 1.491 -3.178 0.479 OG O3Z 10 O3Z N N1 N 0 1 N N N -8.995 -40.478 2.950 2.082 -0.391 -0.039 N O3Z 11 O3Z C4A C8 C 0 1 N N N -10.419 -41.095 2.887 1.418 0.362 -1.111 C4A O3Z 12 O3Z O3 O4 O 0 1 N N N -11.098 -38.564 2.286 2.492 2.969 -0.661 O3 O3Z 13 O3Z C2A C9 C 0 1 N N N -11.689 -37.499 -0.226 1.043 5.117 0.464 C2A O3Z 14 O3Z N1 N2 N 0 1 Y N N -11.392 -39.755 -1.134 -0.822 3.541 0.588 N1 O3Z 15 O3Z C5 C10 C 0 1 Y N N -10.811 -41.565 0.336 -0.702 1.311 -0.143 C5 O3Z 16 O3Z C5A C11 C 0 1 N N N -10.433 -42.957 0.652 -1.370 -0.025 -0.335 C5A O3Z 17 O3Z O4P O5 O 0 1 N N N -10.532 -43.904 -0.332 -2.719 0.045 0.133 O4P O3Z 18 O3Z P P1 P 0 1 N N N -10.238 -45.442 0.211 -3.731 -1.206 0.081 P O3Z 19 O3Z O3P O6 O 0 1 N N N -9.696 -45.935 -1.123 -3.123 -2.362 0.776 O3P O3Z 20 O3Z O1P O7 O 0 1 N N N -9.180 -45.549 1.371 -5.113 -0.808 0.806 O1P O3Z 21 O3Z O2P O8 O 0 1 N N N -11.598 -46.158 0.487 -4.024 -1.595 -1.454 O2P O3Z 22 O3Z H1 H1 H 0 1 N N N -11.113 -41.751 -1.798 -2.426 2.230 0.713 H1 O3Z 23 O3Z H2 H2 H 0 1 N N N -9.532 -38.523 6.322 5.521 -3.042 0.725 H2 O3Z 24 O3Z H3 H3 H 0 1 N N N -7.079 -40.005 3.691 3.299 -1.208 -1.544 H3 O3Z 25 O3Z H4 H4 H 0 1 N N N -7.141 -42.231 4.349 1.113 -2.439 -1.413 H4 O3Z 26 O3Z H5 H5 H 0 1 N N N -7.279 -41.251 5.848 2.524 -3.515 -1.278 H5 O3Z 27 O3Z H6 H6 H 0 1 N N N -8.766 -43.030 5.798 0.909 -3.949 0.427 H6 O3Z 28 O3Z H7 H7 H 0 1 N N N -8.476 -40.999 2.273 2.657 0.215 0.526 H7 O3Z 29 O3Z H9 H9 H 0 1 N N N -11.091 -40.638 3.628 0.750 -0.301 -1.661 H9 O3Z 30 O3Z H10 H10 H 0 1 N N N -10.395 -42.184 3.037 2.168 0.766 -1.790 H10 O3Z 31 O3Z H11 H11 H 0 1 N N N -10.904 -39.061 3.072 2.608 3.280 -1.569 H11 O3Z 32 O3Z H12 H12 H 0 1 N N N -11.921 -37.295 -1.282 0.884 5.733 -0.421 H12 O3Z 33 O3Z H13 H13 H 0 1 N N N -12.560 -37.244 0.396 0.573 5.592 1.326 H13 O3Z 34 O3Z H14 H14 H 0 1 N N N -10.827 -36.891 0.084 2.112 5.011 0.646 H14 O3Z 35 O3Z H15 H15 H 0 1 N N N -11.074 -43.286 1.484 -1.367 -0.284 -1.394 H15 O3Z 36 O3Z H16 H16 H 0 1 N N N -9.384 -42.941 0.982 -0.830 -0.786 0.227 H16 O3Z 37 O3Z H17 H17 H 0 1 N N N -8.370 -45.910 1.029 -5.771 -1.516 0.813 H17 O3Z 38 O3Z H18 H18 H 0 1 N N N -11.798 -46.746 -0.232 -4.424 -0.883 -1.971 H18 O3Z 39 # # 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 O3Z N1 C6 DOUB Y N 1 O3Z N1 C2 SING Y N 2 O3Z O3P P DOUB N N 3 O3Z C6 C5 SING Y N 4 O3Z O4P P SING N N 5 O3Z O4P C5A SING N N 6 O3Z C2A C2 SING N N 7 O3Z C2 C3 DOUB Y N 8 O3Z P O2P SING N N 9 O3Z P O1P SING N N 10 O3Z C5 C5A SING N N 11 O3Z C5 C4 DOUB Y N 12 O3Z C3 C4 SING Y N 13 O3Z C3 O3 SING N N 14 O3Z C4 C4A SING N N 15 O3Z C4A N SING N N 16 O3Z N CA SING N N 17 O3Z CA CB SING N N 18 O3Z CA C SING N N 19 O3Z CB OG SING N N 20 O3Z C OXT DOUB N N 21 O3Z C O SING N N 22 O3Z C6 H1 SING N N 23 O3Z O H2 SING N N 24 O3Z CA H3 SING N N 25 O3Z CB H4 SING N N 26 O3Z CB H5 SING N N 27 O3Z OG H6 SING N N 28 O3Z N H7 SING N N 29 O3Z C4A H9 SING N N 30 O3Z C4A H10 SING N N 31 O3Z O3 H11 SING N N 32 O3Z C2A H12 SING N N 33 O3Z C2A H13 SING N N 34 O3Z C2A H14 SING N N 35 O3Z C5A H15 SING N N 36 O3Z C5A H16 SING N N 37 O3Z O1P H17 SING N N 38 O3Z O2P H18 SING N N 39 # # 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 O3Z InChI InChI 1.03 "InChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m1/s1" O3Z InChIKey InChI 1.03 ODVKKQWXKRZJLG-SECBINFHSA-N O3Z SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO)C(O)=O)c1O" O3Z SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO)C(O)=O)c1O" O3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CO)C(=O)O)O" O3Z SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id O3Z _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~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic 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 O3Z "Create component" 2020-01-28 PDBE O3Z "Initial release" 2020-04-15 RCSB ##