data_PUS # _chem_comp.id PUS _chem_comp.name "(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N4 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-18 _chem_comp.pdbx_modified_date 2015-07-24 _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 392.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUS _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 3X44 _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 PUS N N N 0 1 N N N 6.648 -3.246 14.644 -1.314 -0.463 -0.400 N PUS 1 PUS CA CA C 0 1 N N S 8.125 -3.352 14.980 -2.013 -1.751 -0.371 CA PUS 2 PUS CB CB C 0 1 N N N 8.348 -3.871 16.445 -3.047 -1.744 0.757 CB PUS 3 PUS OG OG O 0 1 N N N 7.717 -5.220 16.613 -4.056 -0.773 0.472 OG PUS 4 PUS ND ND N 0 1 N N N 8.452 -6.024 17.563 -5.067 -0.687 1.459 ND PUS 5 PUS CE CE C 0 1 N N N 7.818 -6.524 18.647 -6.079 0.191 1.312 CE PUS 6 PUS NZ2 NZ2 N 0 1 N N N 6.659 -5.982 19.063 -7.042 0.273 2.252 NZ2 PUS 7 PUS OZ1 OZ1 O 0 1 N N N 8.285 -7.445 19.238 -6.124 0.908 0.332 OZ1 PUS 8 PUS C C C 0 1 N N N 8.791 -4.323 13.981 -2.708 -1.975 -1.689 C PUS 9 PUS O O O 0 1 N N N 8.264 -4.532 12.924 -2.628 -1.145 -2.563 O PUS 10 PUS OT OT O 0 1 N N N 9.834 -4.865 14.259 -3.416 -3.098 -1.891 OT PUS 11 PUS C2 C2 C 0 1 Y N N 2.286 -3.066 13.794 0.674 3.272 -0.490 C2 PUS 12 PUS C3 C3 C 0 1 Y N N 3.753 -3.066 13.941 -0.031 2.076 -0.471 C3 PUS 13 PUS C4 C4 C 0 1 Y N N 4.351 -2.363 15.082 0.671 0.878 -0.264 C4 PUS 14 PUS C5 C5 C 0 1 Y N N 3.468 -1.661 16.021 2.058 0.950 -0.086 C5 PUS 15 PUS C6 C6 C 0 1 Y N N 2.017 -1.709 15.784 2.675 2.183 -0.120 C6 PUS 16 PUS C2A C2A C 0 1 N N N 1.636 -3.810 12.662 -0.063 4.568 -0.706 C2A PUS 17 PUS C4A C4A C 0 1 N N N 5.827 -2.487 15.389 -0.032 -0.419 -0.234 C4A PUS 18 PUS C5A C5A C 0 1 N N N 4.022 -0.905 17.219 2.865 -0.303 0.141 C5A PUS 19 PUS N1 N1 N 0 1 Y N N 1.499 -2.398 14.709 1.980 3.287 -0.318 N1 PUS 20 PUS O3 O3 O 0 1 N N N 4.527 -3.650 13.006 -1.377 2.066 -0.650 O3 PUS 21 PUS O1P O1P O 0 1 N N N 6.910 -0.003 17.605 5.521 -2.015 -0.735 O1P PUS 22 PUS O2P O2P O 0 1 N N N 6.045 2.190 17.435 5.050 -1.864 1.740 O2P PUS 23 PUS O3P O3P O 0 1 N N N 5.230 0.728 19.123 6.800 -0.307 0.801 O3P PUS 24 PUS O4P O4P O 0 1 N N N 4.668 0.341 16.793 4.244 0.040 0.293 O4P PUS 25 PUS P P P 0 1 N N N 5.717 0.810 17.745 5.396 -1.054 0.551 P PUS 26 PUS H1 H1 H 0 1 N N N 8.593 -2.361 14.882 -1.292 -2.551 -0.199 H1 PUS 27 PUS H2 H2 H 0 1 N N N 9.427 -3.946 16.644 -3.504 -2.730 0.836 H2 PUS 28 PUS H3 H3 H 0 1 N N N 7.892 -3.165 17.155 -2.557 -1.494 1.698 H3 PUS 29 PUS H4 H4 H 0 1 N N N 9.424 -6.209 17.419 -5.031 -1.259 2.242 H4 PUS 30 PUS H5 H5 H 0 1 N N N 6.193 -6.353 19.866 -7.006 -0.299 3.035 H5 PUS 31 PUS H6 H6 H 0 1 N N N 6.263 -5.208 18.569 -7.770 0.905 2.147 H6 PUS 32 PUS H7 H7 H 0 1 N N N 10.104 -5.422 13.539 -3.844 -3.197 -2.753 H7 PUS 33 PUS H8 H8 H 0 1 N N N 1.349 -1.198 16.461 3.745 2.246 0.016 H8 PUS 34 PUS H9 H9 H 0 1 N N N 0.543 -3.706 12.733 -0.372 4.974 0.257 H9 PUS 35 PUS H10 H10 H 0 1 N N N 1.982 -3.395 11.704 0.593 5.280 -1.207 H10 PUS 36 PUS H11 H11 H 0 1 N N N 1.907 -4.875 12.720 -0.943 4.387 -1.323 H11 PUS 37 PUS H12 H12 H 0 1 N N N 6.233 -1.949 16.233 0.523 -1.331 -0.073 H12 PUS 38 PUS H13 H13 H 0 1 N N N 3.198 -0.667 17.908 2.513 -0.803 1.044 H13 PUS 39 PUS H14 H14 H 0 1 N N N 4.761 -1.537 17.734 2.748 -0.970 -0.712 H14 PUS 40 PUS H15 H15 H 0 1 N N N 5.441 -3.562 13.250 -1.651 1.981 -1.573 H15 PUS 41 PUS H16 H16 H 0 1 N N N 7.639 0.546 17.342 5.747 -1.551 -1.552 H16 PUS 42 PUS H17 H17 H 0 1 N N N 5.235 1.594 19.513 7.541 -0.906 0.964 H17 PUS 43 # 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 PUS C2A C2 SING N N 1 PUS O C DOUB N N 2 PUS O3 C3 SING N N 3 PUS C2 C3 SING Y N 4 PUS C2 N1 DOUB Y N 5 PUS C3 C4 DOUB Y N 6 PUS C OT SING N N 7 PUS C CA SING N N 8 PUS N CA SING N N 9 PUS N C4A DOUB N N 10 PUS N1 C6 SING Y N 11 PUS CA CB SING N N 12 PUS C4 C4A SING N N 13 PUS C4 C5 SING Y N 14 PUS C6 C5 DOUB Y N 15 PUS C5 C5A SING N N 16 PUS CB OG SING N N 17 PUS OG ND SING N N 18 PUS O4P C5A SING N N 19 PUS O4P P SING N N 20 PUS O2P P DOUB N N 21 PUS ND CE SING N N 22 PUS O1P P SING N N 23 PUS P O3P SING N N 24 PUS CE NZ2 SING N N 25 PUS CE OZ1 DOUB N N 26 PUS CA H1 SING N N 27 PUS CB H2 SING N N 28 PUS CB H3 SING N N 29 PUS ND H4 SING N N 30 PUS NZ2 H5 SING N N 31 PUS NZ2 H6 SING N N 32 PUS OT H7 SING N N 33 PUS C6 H8 SING N N 34 PUS C2A H9 SING N N 35 PUS C2A H10 SING N N 36 PUS C2A H11 SING N N 37 PUS C4A H12 SING N N 38 PUS C5A H13 SING N N 39 PUS C5A H14 SING N N 40 PUS O3 H15 SING N N 41 PUS O1P H16 SING N N 42 PUS O3P H17 SING N N 43 # 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 PUS SMILES ACDLabs 12.01 "N(/C(CONC(N)=O)C(O)=O)=C\c1c(c(ncc1COP(O)(=O)O)C)O" PUS InChI InChI 1.03 "InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1" PUS InChIKey InChI 1.03 LKTMSPZJJUSLRR-FUOCOAHQSA-N PUS SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CONC(N)=O)C(O)=O)c1O" PUS SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CONC(N)=O)C(O)=O)c1O" PUS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)C(=O)O)O" PUS SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CONC(=O)N)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 PUS "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine" PUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-3-(aminocarbonylamino)oxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]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 PUS "Create component" 2015-03-18 PDBJ PUS "Initial release" 2015-07-29 RCSB #