data_5OY # _chem_comp.id 5OY _chem_comp.name 5-phosphono-L-norvaline _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{S})-2-azanyl-5-phosphono-pentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 197.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OY _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 5EHS _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 5OY OAC O1 O 0 1 N N N 53.170 37.095 6.367 -3.016 1.506 -0.134 OAC 5OY 1 5OY PAL P1 P 0 1 N N N 52.158 38.115 6.861 -2.826 -0.087 0.010 PAL 5OY 2 5OY OAE O2 O 0 1 N N N 50.904 38.115 5.981 -2.898 -0.465 1.439 OAE 5OY 3 5OY OAF O3 O 0 1 N N N 52.748 39.501 7.074 -3.991 -0.842 -0.805 OAF 5OY 4 5OY CAI C1 C 0 1 N N N 51.543 37.580 8.632 -1.202 -0.568 -0.665 CAI 5OY 5 5OY CAG C2 C 0 1 N N N 50.241 38.247 9.063 -0.092 0.050 0.187 CAG 5OY 6 5OY CB C3 C 0 1 N N N 49.755 37.969 10.518 1.270 -0.354 -0.380 CB 5OY 7 5OY CA C4 C 0 1 N N S 49.557 36.511 10.856 2.381 0.264 0.472 CA 5OY 8 5OY N N1 N 0 1 N N N 48.157 36.055 10.409 2.330 1.728 0.356 N 5OY 9 5OY C C5 C 0 1 N N N 49.735 36.315 12.355 3.720 -0.232 -0.010 C 5OY 10 5OY O O4 O 0 1 N N N 48.780 35.890 13.087 4.158 -1.445 0.360 O 5OY 11 5OY OXT O5 O 0 1 N N N 50.839 36.597 12.972 4.398 0.463 -0.729 OXT 5OY 12 5OY H1 H1 H 0 1 N N N 52.825 36.651 5.601 -2.980 1.825 -1.046 H1 5OY 13 5OY H2 H2 H 0 1 N N N 52.223 40.144 6.612 -4.884 -0.632 -0.500 H2 5OY 14 5OY H3 H3 H 0 1 N N N 51.390 36.491 8.631 -1.110 -1.654 -0.650 H3 5OY 15 5OY H4 H4 H 0 1 N N N 52.323 37.840 9.362 -1.115 -0.211 -1.691 H4 5OY 16 5OY H5 H5 H 0 1 N N N 50.374 39.334 8.959 -0.184 1.136 0.171 H5 5OY 17 5OY H12 H6 H 0 1 N N N 49.451 37.907 8.378 -0.180 -0.307 1.213 H12 5OY 18 5OY H6 H7 H 0 1 N N N 50.502 38.382 11.212 1.363 -1.440 -0.364 H6 5OY 19 5OY H13 H8 H 0 1 N N N 48.795 38.486 10.662 1.358 0.004 -1.406 H13 5OY 20 5OY H7 H9 H 0 1 N N N 50.311 35.912 10.325 2.241 -0.022 1.515 H7 5OY 21 5OY H8 H10 H 0 1 N N N 48.032 35.089 10.636 2.457 2.019 -0.602 H8 5OY 22 5OY H9 H11 H 0 1 N N N 47.463 36.600 10.880 1.467 2.091 0.733 H9 5OY 23 5OY H11 H13 H 0 1 N N N 49.065 35.856 13.992 5.023 -1.720 0.025 H11 5OY 24 # # 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 5OY OAE PAL DOUB N N 1 5OY OAC PAL SING N N 2 5OY PAL OAF SING N N 3 5OY PAL CAI SING N N 4 5OY CAI CAG SING N N 5 5OY CAG CB SING N N 6 5OY N CA SING N N 7 5OY CB CA SING N N 8 5OY CA C SING N N 9 5OY C OXT DOUB N N 10 5OY C O SING N N 11 5OY OAC H1 SING N N 12 5OY OAF H2 SING N N 13 5OY CAI H3 SING N N 14 5OY CAI H4 SING N N 15 5OY CAG H5 SING N N 16 5OY CAG H12 SING N N 17 5OY CB H6 SING N N 18 5OY CB H13 SING N N 19 5OY CA H7 SING N N 20 5OY N H8 SING N N 21 5OY N H9 SING N N 22 5OY O H11 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 5OY InChI InChI 1.03 "InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m0/s1" 5OY InChIKey InChI 1.03 VOROEQBFPPIACJ-BYPYZUCNSA-N 5OY SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC[P](O)(O)=O)C(O)=O" 5OY SMILES CACTVS 3.385 "N[CH](CCC[P](O)(O)=O)C(O)=O" 5OY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(C[C@@H](C(=O)O)N)CP(=O)(O)O" 5OY SMILES "OpenEye OEToolkits" 2.0.4 "C(CC(C(=O)O)N)CP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id 5OY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-5-phosphono-pentanoic 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 5OY "Create component" 2015-11-02 RCSB 5OY "Initial release" 2016-11-09 RCSB 5OY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5OY _pdbx_chem_comp_synonyms.name "(2~{S})-2-azanyl-5-phosphono-pentanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##