data_5DL # _chem_comp.id 5DL _chem_comp.name "[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N3 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-C348" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 207.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DL _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 5DNL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 5DL N1 N1 N 0 1 Y N N -32.568 22.134 49.970 -2.814 -1.130 -0.248 N1 5DL 1 5DL C3 C1 C 0 1 Y N N -31.274 21.786 48.144 -3.545 0.933 -0.016 C3 5DL 2 5DL N2 N2 N 0 1 Y N N -32.477 21.655 48.687 -2.485 0.222 -0.440 N2 5DL 3 5DL C8 C2 C 0 1 N N N -35.850 21.166 46.953 1.256 0.660 -0.840 C8 5DL 4 5DL C7 C3 C 0 1 N N S -34.773 21.953 47.719 -0.052 0.208 -0.189 C7 5DL 5 5DL C6 C4 C 0 1 N N N -33.610 21.049 48.007 -1.236 0.753 -0.992 C6 5DL 6 5DL C5 C5 C 0 1 Y N N -31.317 22.585 50.192 -4.016 -1.157 0.265 C5 5DL 7 5DL O10 O1 O 0 1 N N N -34.599 21.629 44.621 4.043 0.468 -0.573 O10 5DL 8 5DL P9 P1 P 0 1 N N N -35.356 20.546 45.317 2.664 -0.109 0.026 P9 5DL 9 5DL O11 O2 O 0 1 N N N -36.637 20.177 44.584 2.584 0.203 1.470 O11 5DL 10 5DL O12 O3 O 0 1 N N N -34.497 19.307 45.541 2.614 -1.705 -0.182 O12 5DL 11 5DL O13 O4 O 0 1 N N N -35.313 22.450 48.950 -0.115 0.704 1.149 O13 5DL 12 5DL N4 N3 N 0 1 Y N N -30.540 22.377 49.099 -4.455 0.093 0.404 N4 5DL 13 5DL H1 H1 H 0 1 N N N -30.957 21.485 47.156 -3.629 2.010 -0.021 H1 5DL 14 5DL H2 H2 H 0 1 N N N -36.719 21.827 46.816 1.265 0.358 -1.887 H2 5DL 15 5DL H3 H3 H 0 1 N N N -36.140 20.302 47.569 1.338 1.745 -0.775 H3 5DL 16 5DL H4 H4 H 0 1 N N N -34.433 22.789 47.090 -0.094 -0.881 -0.175 H4 5DL 17 5DL H5 H5 H 0 1 N N N -33.975 20.223 48.635 -1.140 0.447 -2.033 H5 5DL 18 5DL H6 H6 H 0 1 N N N -33.250 20.649 47.047 -1.245 1.841 -0.932 H6 5DL 19 5DL H7 H7 H 0 1 N N N -30.981 23.046 51.109 -4.564 -2.049 0.532 H7 5DL 20 5DL H8 H8 H 0 1 N N N -35.067 21.890 43.837 4.835 0.101 -0.157 H8 5DL 21 5DL H9 H9 H 0 1 N N N -34.935 18.547 45.176 2.662 -1.982 -1.107 H9 5DL 22 5DL H10 H10 H 0 1 N N N -34.643 22.935 49.417 -0.083 1.668 1.213 H10 5DL 23 # # 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 5DL O11 P9 DOUB N N 1 5DL O10 P9 SING N N 2 5DL P9 O12 SING N N 3 5DL P9 C8 SING N N 4 5DL C8 C7 SING N N 5 5DL C7 C6 SING N N 6 5DL C7 O13 SING N N 7 5DL C6 N2 SING N N 8 5DL C3 N2 SING Y N 9 5DL C3 N4 DOUB Y N 10 5DL N2 N1 SING Y N 11 5DL N4 C5 SING Y N 12 5DL N1 C5 DOUB Y N 13 5DL C3 H1 SING N N 14 5DL C8 H2 SING N N 15 5DL C8 H3 SING N N 16 5DL C7 H4 SING N N 17 5DL C6 H5 SING N N 18 5DL C6 H6 SING N N 19 5DL C5 H7 SING N N 20 5DL O10 H8 SING N N 21 5DL O12 H9 SING N N 22 5DL O13 H10 SING N N 23 # # 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 5DL SMILES ACDLabs 12.01 "n1cncn1CC(CP(O)(O)=O)O" 5DL InChI InChI 1.03 "InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1" 5DL InChIKey InChI 1.03 ZXKJPBBOMRHTCH-YFKPBYRVSA-N 5DL SMILES_CANONICAL CACTVS 3.385 "O[C@@H](Cn1cncn1)C[P](O)(O)=O" 5DL SMILES CACTVS 3.385 "O[CH](Cn1cncn1)C[P](O)(O)=O" 5DL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ncn(n1)C[C@@H](CP(=O)(O)O)O" 5DL SMILES "OpenEye OEToolkits" 1.9.2 "c1ncn(n1)CC(CP(=O)(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 5DL "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid" 5DL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2S)-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]phosphonic 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 5DL "Create component" 2015-09-10 EBI 5DL "Initial release" 2016-09-28 RCSB 5DL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5DL _pdbx_chem_comp_synonyms.name "(S)-C348" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##