data_AE1 # _chem_comp.id AE1 _chem_comp.name "2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 281.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AE1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1POJ _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 AE1 O1 O1 O 0 1 N N N 112.982 34.126 114.216 -5.807 -0.823 0.180 O1 AE1 1 AE1 C3 C3 C 0 1 N N N 112.209 33.061 114.417 -4.728 -0.034 0.065 C3 AE1 2 AE1 O2 O2 O 0 1 N N N 112.227 32.083 113.700 -4.861 1.136 -0.207 O2 AE1 3 AE1 C2 C2 C 0 1 N N N 111.305 33.121 115.608 -3.350 -0.606 0.274 C2 AE1 4 AE1 C1 C1 C 0 1 N N R 111.884 32.381 116.851 -2.300 0.443 -0.099 C1 AE1 5 AE1 N N N 0 1 N N N 112.024 30.945 116.551 -2.379 0.725 -1.538 N AE1 6 AE1 P P P 0 1 N N S 110.736 32.438 118.308 -0.639 -0.190 0.305 P AE1 7 AE1 O1P O1P O 0 1 N N N 109.382 32.550 117.728 -0.414 -1.610 -0.421 O1P AE1 8 AE1 O2P O2P O 0 1 N N N 110.994 33.735 119.183 -0.519 -0.361 1.771 O2P AE1 9 AE1 C8 C8 C 0 1 N N N 110.689 30.908 119.343 0.620 0.994 -0.273 C8 AE1 10 AE1 C6 C6 C 0 1 N N S 111.399 30.871 120.735 2.005 0.529 0.181 C6 AE1 11 AE1 C7 C7 C 0 1 N N N 112.717 31.625 120.691 2.990 1.660 0.030 C7 AE1 12 AE1 O4 O4 O 0 1 N N N 113.080 32.209 121.860 3.533 1.850 -1.033 O4 AE1 13 AE1 O3 O3 O 0 1 N N N 113.404 31.698 119.658 3.263 2.457 1.075 O3 AE1 14 AE1 C5 C5 C 0 1 N N N 111.715 29.396 121.175 2.453 -0.655 -0.677 C5 AE1 15 AE1 C16 C16 C 0 1 N N N 111.857 29.083 122.720 3.780 -1.199 -0.144 C16 AE1 16 AE1 C17 C17 C 0 1 N N N 112.205 27.553 122.873 3.569 -1.773 1.259 C17 AE1 17 AE1 C18 C18 C 0 1 N N N 110.561 29.346 123.543 4.290 -2.301 -1.074 C18 AE1 18 AE1 HO1 HO1 H 0 1 N N N 112.967 34.892 114.777 -6.692 -0.456 0.046 HO1 AE1 19 AE1 H21 1H2 H 0 1 N N N 111.046 34.176 115.858 -3.223 -1.487 -0.356 H21 AE1 20 AE1 H22 2H2 H 0 1 N N N 110.288 32.738 115.355 -3.227 -0.887 1.320 H22 AE1 21 AE1 H1 H1 H 0 1 N N N 112.849 32.886 117.084 -2.486 1.358 0.462 H1 AE1 22 AE1 HN1 1HN H 0 1 N N N 112.403 30.460 117.364 -2.201 -0.146 -2.015 HN1 AE1 23 AE1 HN2 2HN H 0 1 N N N 112.579 30.779 115.711 -3.338 0.971 -1.733 HN2 AE1 24 AE1 H1P H1P H 0 1 N N N 108.794 32.579 118.473 -0.500 -1.454 -1.371 H1P AE1 25 AE1 H81 1H8 H 0 1 N N N 109.622 30.615 119.486 0.412 1.979 0.145 H81 AE1 26 AE1 H82 2H8 H 0 1 N N N 111.075 30.059 118.730 0.595 1.049 -1.362 H82 AE1 27 AE1 H6 H6 H 0 1 N N N 110.700 31.347 121.462 1.961 0.224 1.227 H6 AE1 28 AE1 HO3 HO3 H 0 1 N N N 114.228 32.169 119.630 3.895 3.183 0.977 HO3 AE1 29 AE1 H51 1H5 H 0 1 N N N 110.948 28.715 120.736 2.583 -0.328 -1.709 H51 AE1 30 AE1 H52 2H5 H 0 1 N N N 112.635 29.050 120.649 1.697 -1.439 -0.638 H52 AE1 31 AE1 H16 H16 H 0 1 N N N 112.646 29.763 123.115 4.512 -0.393 -0.100 H16 AE1 32 AE1 H171 1H17 H 0 0 N N N 112.305 27.332 123.961 4.514 -2.160 1.639 H171 AE1 33 AE1 H172 2H17 H 0 0 N N N 111.468 26.889 122.363 3.205 -0.987 1.922 H172 AE1 34 AE1 H173 3H17 H 0 0 N N N 113.104 27.253 122.286 2.837 -2.579 1.215 H173 AE1 35 AE1 H183 3H18 H 0 0 N N N 109.701 28.785 123.107 5.236 -2.689 -0.694 H183 AE1 36 AE1 H181 1H18 H 0 0 N N N 110.661 29.125 124.631 3.558 -3.108 -1.118 H181 AE1 37 AE1 H182 2H18 H 0 0 N N N 110.203 30.390 123.386 4.441 -1.893 -2.073 H182 AE1 38 # 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 AE1 O1 C3 SING N N 1 AE1 O1 HO1 SING N N 2 AE1 C3 O2 DOUB N N 3 AE1 C3 C2 SING N N 4 AE1 C2 C1 SING N N 5 AE1 C2 H21 SING N N 6 AE1 C2 H22 SING N N 7 AE1 C1 N SING N N 8 AE1 C1 P SING N N 9 AE1 C1 H1 SING N N 10 AE1 N HN1 SING N N 11 AE1 N HN2 SING N N 12 AE1 P O1P SING N N 13 AE1 P O2P DOUB N N 14 AE1 P C8 SING N N 15 AE1 O1P H1P SING N N 16 AE1 C8 C6 SING N N 17 AE1 C8 H81 SING N N 18 AE1 C8 H82 SING N N 19 AE1 C6 C7 SING N N 20 AE1 C6 C5 SING N N 21 AE1 C6 H6 SING N N 22 AE1 C7 O4 DOUB N N 23 AE1 C7 O3 SING N N 24 AE1 O3 HO3 SING N N 25 AE1 C5 C16 SING N N 26 AE1 C5 H51 SING N N 27 AE1 C5 H52 SING N N 28 AE1 C16 C17 SING N N 29 AE1 C16 C18 SING N N 30 AE1 C16 H16 SING N N 31 AE1 C17 H171 SING N N 32 AE1 C17 H172 SING N N 33 AE1 C17 H173 SING N N 34 AE1 C18 H183 SING N N 35 AE1 C18 H181 SING N N 36 AE1 C18 H182 SING N N 37 # 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 AE1 SMILES ACDLabs 10.04 "O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O" AE1 SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](C[P@@](O)(=O)[C@@H](N)CC(O)=O)C(O)=O" AE1 SMILES CACTVS 3.341 "CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O" AE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N)O)C(=O)O" AE1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O" AE1 InChI InChI 1.03 "InChI=1S/C10H20NO6P/c1-6(2)3-7(10(14)15)5-18(16,17)8(11)4-9(12)13/h6-8H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8-/m1/s1" AE1 InChIKey InChI 1.03 UCHSLOWIDRXYFJ-HTQZYQBOSA-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 AE1 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[(S)-[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid" AE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[[(1R)-1-amino-3-hydroxy-3-oxo-propyl]-hydroxy-phosphoryl]methyl]-4-methyl-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 AE1 "Create component" 2003-06-19 RCSB AE1 "Modify descriptor" 2011-06-04 RCSB #