data_E7P # _chem_comp.id E7P _chem_comp.name "(2S)-2-amino-4-phosphonobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-06 _chem_comp.pdbx_modified_date 2023-11-03 _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 183.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7P _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 6BT5 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 E7P O1 O1 O 0 1 N N N N N N -21.604 -58.949 32.378 -2.333 -0.379 1.557 O1 E7P 1 E7P O2 O2 O 0 1 N N N N N N -21.545 -59.277 29.907 -2.209 1.608 0.006 O2 E7P 2 E7P C1 C1 C 0 1 N N N N N N -20.576 -61.238 31.447 -0.672 -0.501 -0.701 C1 E7P 3 E7P C C4 C 0 1 N N N Y N Y -16.768 -60.577 31.120 3.000 0.287 0.038 C4 E7P 4 E7P CA C3 C 0 1 N N S Y N N -18.069 -61.431 31.059 1.823 -0.412 -0.592 C3 E7P 5 E7P C2 C2 C 0 1 N N N N N N -19.207 -60.721 31.807 0.526 0.116 0.024 C2 E7P 6 E7P O O5 O 0 1 N N N Y N Y -16.618 -59.645 30.355 3.631 -0.260 0.911 O5 E7P 7 E7P OXT O4 O 0 1 N Y N Y N Y -15.896 -60.933 32.022 3.347 1.518 -0.370 O4 E7P 8 E7P N N N 0 1 N N N Y Y N -17.708 -62.752 31.603 1.926 -1.857 -0.352 N E7P 9 E7P P P P 0 1 N N N N N N -21.830 -59.983 31.252 -2.217 0.129 0.033 P E7P 10 E7P O3 O3 O 0 1 N N N N N N -23.200 -60.579 31.297 -3.474 -0.417 -0.812 O3 E7P 11 E7P H1 H1 H 0 1 N N N N N N -21.343 -58.118 31.998 -2.344 -1.342 1.651 H1 E7P 12 E7P H4 H2 H 0 1 N N N N N N -20.901 -61.925 32.242 -0.635 -0.232 -1.757 H2 E7P 13 E7P H3 H3 H 0 1 N N N N N N -20.494 -61.789 30.498 -0.637 -1.586 -0.601 H3 E7P 14 E7P HA H4 H 0 1 N N N Y N N -18.360 -61.540 30.004 1.819 -0.221 -1.665 H4 E7P 15 E7P H5 H5 H 0 1 N N N N N N -19.055 -60.861 32.887 0.492 1.201 -0.076 H5 E7P 16 E7P H6 H6 H 0 1 N N N N N N -19.166 -59.648 31.567 0.490 -0.152 1.080 H6 E7P 17 E7P HXT H7 H 0 1 N Y N Y N Y -15.143 -60.355 31.981 4.109 1.926 0.064 H7 E7P 18 E7P H H8 H 0 1 N N N Y Y N -18.510 -63.349 31.589 1.931 -2.060 0.637 H8 E7P 19 E7P H2 H9 H 0 1 N Y N Y Y N -16.983 -63.155 31.045 1.183 -2.355 -0.819 H9 E7P 20 E7P H11 H11 H 0 1 N N N N N N -23.647 -60.409 30.476 -4.331 -0.121 -0.477 H11 E7P 21 # 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 E7P O2 P DOUB N N 1 E7P O C DOUB N N 2 E7P CA C SING N N 3 E7P CA N SING N N 4 E7P CA C2 SING N N 5 E7P C OXT SING N N 6 E7P P O3 SING N N 7 E7P P C1 SING N N 8 E7P P O1 SING N N 9 E7P C1 C2 SING N N 10 E7P O1 H1 SING N N 11 E7P C1 H4 SING N N 12 E7P C1 H3 SING N N 13 E7P CA HA SING N N 14 E7P C2 H5 SING N N 15 E7P C2 H6 SING N N 16 E7P OXT HXT SING N N 17 E7P N H SING N N 18 E7P N H2 SING N N 19 E7P O3 H11 SING N N 20 # 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 E7P SMILES ACDLabs 12.01 "OP(=O)(CCC(C(O)=O)N)O" E7P InChI InChI 1.03 "InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1" E7P InChIKey InChI 1.03 DDOQBQRIEWHWBT-VKHMYHEASA-N E7P SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[P](O)(O)=O)C(O)=O" E7P SMILES CACTVS 3.385 "N[CH](CC[P](O)(O)=O)C(O)=O" E7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CP(=O)(O)O)[C@@H](C(=O)O)N" E7P SMILES "OpenEye OEToolkits" 2.0.6 "C(CP(=O)(O)O)C(C(=O)O)N" # 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 E7P "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-phosphonobutanoic acid" E7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-4-phosphono-butanoic 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 E7P "Create component" 2017-12-06 RCSB E7P "Initial release" 2018-02-07 RCSB E7P "Modify backbone" 2023-11-03 PDBE #