data_L7N # _chem_comp.id L7N _chem_comp.name "(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-07-26 _chem_comp.pdbx_modified_date 2020-03-27 _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 332.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7N _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 6SCZ _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 L7N C3 C1 C 0 1 Y N N 5.716 27.638 -12.602 -0.956 2.226 -0.099 C3 L7N 1 L7N C4 C2 C 0 1 Y N N 4.646 26.964 -12.039 -0.320 0.975 -0.069 C4 L7N 2 L7N C5 C3 C 0 1 Y N N 4.815 25.641 -11.661 1.079 0.948 -0.031 C5 L7N 3 L7N C6 C4 C 0 1 Y N N 6.046 25.025 -11.860 1.772 2.141 -0.026 C6 L7N 4 L7N C2 C5 C 0 1 Y N N 6.923 26.987 -12.783 -0.177 3.374 -0.091 C2 L7N 5 L7N N N1 N 1 1 N N N 2.821 28.370 -12.845 -2.388 -0.234 -0.218 N L7N 6 L7N CA C6 C 0 1 N N R 1.572 29.089 -12.667 -3.174 -1.468 -0.144 CA L7N 7 L7N C C7 C 0 1 N N N 1.209 29.858 -13.896 -4.290 -1.333 0.875 C L7N 8 L7N O O1 O 0 1 N N N 2.010 30.474 -14.574 -4.186 -0.886 1.998 O L7N 9 L7N CB C8 C 0 1 N N N 0.297 28.269 -12.518 -3.941 -1.708 -1.464 CB L7N 10 L7N OG O2 O 0 1 N N N -0.681 29.088 -13.161 -5.183 -2.275 -1.006 OG L7N 11 L7N ND N2 N 0 1 N N N -0.086 29.763 -14.155 -5.418 -1.802 0.306 ND L7N 12 L7N C2A C9 C 0 1 N N N 8.089 27.715 -13.400 -0.843 4.726 -0.123 C2A L7N 13 L7N C4A C10 C 0 1 N N N 3.361 27.677 -11.844 -1.103 -0.276 -0.075 C4A L7N 14 L7N C5A C11 C 0 1 N N N 3.685 24.853 -11.038 1.818 -0.365 0.003 C5A L7N 15 L7N N1 N3 N 0 1 Y N N 7.063 25.697 -12.411 1.138 3.297 -0.055 N1 L7N 16 L7N O1 O3 O 0 1 N N N 5.583 28.910 -12.970 -2.310 2.312 -0.142 O1 L7N 17 L7N O1P O4 O 0 1 N N N 0.626 24.500 -10.665 5.790 -0.660 0.244 O1P L7N 18 L7N O2P O5 O 0 1 N N N 1.781 22.348 -11.073 4.252 -2.144 -1.288 O2P L7N 19 L7N O3P O6 O 0 1 N N N 0.607 23.488 -12.932 4.040 -2.191 1.226 O3P L7N 20 L7N O4P O7 O 0 1 N N N 2.751 24.487 -12.049 3.225 -0.119 0.038 O4P L7N 21 L7N P P1 P 0 1 N N N 1.406 23.685 -11.668 4.320 -1.298 0.080 P L7N 22 L7N H6 H1 H 0 1 N N N 6.182 23.994 -11.567 2.852 2.128 0.002 H6 L7N 23 L7N HA H2 H 0 1 N N N 1.655 29.780 -11.815 -2.534 -2.318 0.091 HA L7N 24 L7N HB2 H3 H 0 1 N N N 0.048 28.112 -11.458 -4.115 -0.767 -1.987 HB2 L7N 25 L7N HB1 H4 H 0 1 N N N 0.391 27.295 -13.021 -3.404 -2.409 -2.102 HB1 L7N 26 L7N H3 H5 H 0 1 N N N -0.546 30.135 -14.961 -6.284 -1.814 0.743 H3 L7N 27 L7N H2A2 H6 H 0 0 N N N 8.953 27.037 -13.463 -1.030 5.063 0.896 H2A2 L7N 28 L7N H2A1 H7 H 0 0 N N N 7.816 28.056 -14.410 -0.191 5.440 -0.628 H2A1 L7N 29 L7N H2A3 H8 H 0 0 N N N 8.349 28.584 -12.778 -1.788 4.653 -0.661 H2A3 L7N 30 L7N H4A H9 H 0 1 N N N 2.861 27.634 -10.888 -0.604 -1.227 0.039 H4A L7N 31 L7N H5A2 H10 H 0 0 N N N 3.182 25.470 -10.279 1.525 -0.923 0.892 H5A2 L7N 32 L7N H5A1 H11 H 0 0 N N N 4.088 23.946 -10.564 1.572 -0.944 -0.887 H5A1 L7N 33 L7N H2 H12 H 0 1 N N N 4.700 29.205 -12.779 -2.730 2.344 0.729 H2 L7N 34 L7N H4 H13 H 0 1 N N N -0.220 24.729 -11.032 6.501 -1.314 0.277 H4 L7N 35 L7N H5 H14 H 0 1 N N N 1.436 21.650 -11.618 4.426 -1.621 -2.083 H5 L7N 36 L7N H1 H15 H 0 1 N N N 3.282 28.396 -13.732 -2.831 0.615 -0.374 H1 L7N 37 # # 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 L7N O C DOUB N N 1 L7N ND C SING N N 2 L7N ND OG SING N N 3 L7N C CA SING N N 4 L7N C2A C2 SING N N 5 L7N OG CB SING N N 6 L7N O1 C3 SING N N 7 L7N O3P P DOUB N N 8 L7N N CA SING N N 9 L7N N C4A DOUB N N 10 L7N C2 C3 DOUB Y N 11 L7N C2 N1 SING Y N 12 L7N CA CB SING N N 13 L7N C3 C4 SING Y N 14 L7N N1 C6 DOUB Y N 15 L7N O4P P SING N N 16 L7N O4P C5A SING N N 17 L7N C4 C4A SING N N 18 L7N C4 C5 DOUB Y N 19 L7N C6 C5 SING Y N 20 L7N P O2P SING N N 21 L7N P O1P SING N N 22 L7N C5 C5A SING N N 23 L7N C6 H6 SING N N 24 L7N CA HA SING N N 25 L7N CB HB2 SING N N 26 L7N CB HB1 SING N N 27 L7N ND H3 SING N N 28 L7N C2A H2A2 SING N N 29 L7N C2A H2A1 SING N N 30 L7N C2A H2A3 SING N N 31 L7N C4A H4A SING N N 32 L7N C5A H5A2 SING N N 33 L7N C5A H5A1 SING N N 34 L7N O1 H2 SING N N 35 L7N O1P H4 SING N N 36 L7N O2P H5 SING N N 37 L7N N H1 SING N N 38 # # 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 L7N InChI InChI 1.03 "InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2-3,9,15H,4-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/b13-3+/t9-/m1/s1" L7N InChIKey InChI 1.03 PWALIMMCDFLLIJ-RZTFRGLUSA-O L7N SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C@@H]2CONC2=O)c1O" L7N SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][CH]2CONC2=O)c1O" L7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=[NH+]/[C@@H]2CONC2=O)O" L7N SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=[NH+]C2CONC2=O)O" # _pdbx_chem_comp_identifier.comp_id L7N _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 "(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-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 L7N "Create component" 2019-07-26 PDBE L7N "Initial release" 2020-04-01 RCSB ##