data_AT1 # _chem_comp.id AT1 _chem_comp.name "(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-03 _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 322.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AT1 _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 1N0T _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 AT1 N N N 0 1 N N N 8.015 32.943 -2.977 -2.218 -0.476 0.438 N AT1 1 AT1 C C C 0 1 N N N 6.814 30.737 -2.658 -0.652 0.880 1.742 C AT1 2 AT1 O O O 0 1 N N N 8.440 32.185 -5.449 -2.431 -0.575 4.060 O AT1 3 AT1 C1 C1 C 0 1 N N S 8.096 31.425 -3.161 -1.582 -0.334 1.755 C1 AT1 4 AT1 C2 C2 C 0 1 N N N 8.352 31.156 -4.690 -2.643 -0.143 2.808 C2 AT1 5 AT1 O1 O1 O 0 1 N N N 8.458 29.962 -5.060 -3.686 0.397 2.524 O1 AT1 6 AT1 O2 O2 O 0 1 Y N N 6.284 30.732 1.026 2.398 0.099 -0.069 O2 AT1 7 AT1 O3 O3 O 0 1 N N N 8.392 28.904 -1.012 -0.478 1.301 -1.387 O3 AT1 8 AT1 N1 N1 N 0 1 Y N N 7.287 29.745 0.881 1.722 0.475 -0.998 N1 AT1 9 AT1 C3 C3 C 0 1 N N N 4.857 32.323 -0.098 2.244 -0.227 2.450 C3 AT1 10 AT1 C4 C4 C 0 1 N N N 9.176 27.982 -0.192 0.017 1.331 -2.727 C4 AT1 11 AT1 C5 C5 C 0 1 Y N N 7.508 29.709 -0.408 0.528 0.833 -0.607 C5 AT1 12 AT1 C6 C6 C 0 1 Y N N 6.705 30.628 -1.162 0.492 0.627 0.796 C6 AT1 13 AT1 C7 C7 C 0 1 Y N N 5.946 31.247 -0.191 1.727 0.158 1.089 C7 AT1 14 AT1 C9 C9 C 0 1 N N N 3.504 31.598 0.051 1.318 -1.275 3.070 C9 AT1 15 AT1 C10 C10 C 0 1 N N N 5.092 33.206 1.130 2.287 1.009 3.349 C10 AT1 16 AT1 C11 C11 C 0 1 N N N 4.775 33.227 -1.329 3.653 -0.808 2.315 C11 AT1 17 AT1 P P P 0 1 N N N 10.886 28.552 -0.184 -0.331 -0.263 -3.539 P AT1 18 AT1 O4 O4 O 0 1 N N N 10.957 29.969 0.274 -1.793 -0.497 -3.559 O4 AT1 19 AT1 O5 O5 O 0 1 N N N 11.602 27.546 0.674 0.226 -0.230 -5.049 O5 AT1 20 AT1 O6 O6 O 0 1 N N N 11.390 28.356 -1.655 0.390 -1.449 -2.726 O6 AT1 21 AT1 H2 H2 H 0 1 N N N 8.864 33.398 -3.310 -2.739 0.372 0.274 H2 AT1 22 AT1 H3 H3 H 0 1 N N N 7.808 33.193 -2.010 -1.474 -0.496 -0.242 H3 AT1 23 AT1 H5 H5 H 0 1 N N N 5.913 31.244 -3.075 -0.263 1.050 2.746 H5 AT1 24 AT1 H6 H6 H 0 1 N N N 6.704 29.731 -3.128 -1.207 1.759 1.414 H6 AT1 25 AT1 H1 H1 H 0 1 N N N 8.594 32.022 -6.372 -3.112 -0.453 4.736 H1 AT1 26 AT1 H4 H4 H 0 1 N N N 8.928 30.995 -2.556 -1.005 -1.231 1.978 H4 AT1 27 AT1 H7 H7 H 0 1 N N N 8.759 27.858 0.834 -0.471 2.134 -3.278 H7 AT1 28 AT1 H8 H8 H 0 1 N N N 9.077 26.921 -0.523 1.093 1.503 -2.713 H8 AT1 29 AT1 H11 H11 H 0 1 N N N 2.712 32.380 0.118 1.755 -1.644 3.998 H11 AT1 30 AT1 H12 H12 H 0 1 N N N 3.315 30.856 -0.760 0.347 -0.825 3.279 H12 AT1 31 AT1 H13 H13 H 0 1 N N N 3.484 30.883 0.907 1.191 -2.105 2.374 H13 AT1 32 AT1 H14 H14 H 0 1 N N N 4.300 33.988 1.197 1.272 1.368 3.523 H14 AT1 33 AT1 H15 H15 H 0 1 N N N 5.166 32.606 2.066 2.749 0.751 4.302 H15 AT1 34 AT1 H16 H16 H 0 1 N N N 6.115 33.647 1.136 2.870 1.792 2.863 H16 AT1 35 AT1 H17 H17 H 0 1 N N N 3.983 34.009 -1.261 3.638 -1.636 1.607 H17 AT1 36 AT1 H18 H18 H 0 1 N N N 5.766 33.689 -1.543 4.332 -0.035 1.955 H18 AT1 37 AT1 H19 H19 H 0 1 N N N 4.648 32.618 -2.254 3.993 -1.166 3.286 H19 AT1 38 AT1 H9 H9 H 0 1 N N N 12.503 27.846 0.678 0.022 -1.089 -5.442 H9 AT1 39 AT1 H10 H10 H 0 1 N N N 12.291 28.656 -1.650 1.338 -1.259 -2.737 H10 AT1 40 # 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 AT1 N C1 SING N N 1 AT1 N H2 SING N N 2 AT1 N H3 SING N N 3 AT1 C C1 SING N N 4 AT1 C C6 SING N N 5 AT1 C H5 SING N N 6 AT1 C H6 SING N N 7 AT1 O C2 SING N N 8 AT1 O H1 SING N N 9 AT1 C1 C2 SING N N 10 AT1 C1 H4 SING N N 11 AT1 C2 O1 DOUB N N 12 AT1 O2 N1 SING Y N 13 AT1 O2 C7 SING Y N 14 AT1 O3 C4 SING N N 15 AT1 O3 C5 SING N N 16 AT1 N1 C5 DOUB Y N 17 AT1 C3 C7 SING N N 18 AT1 C3 C9 SING N N 19 AT1 C3 C10 SING N N 20 AT1 C3 C11 SING N N 21 AT1 C4 P SING N N 22 AT1 C4 H7 SING N N 23 AT1 C4 H8 SING N N 24 AT1 C5 C6 SING Y N 25 AT1 C6 C7 DOUB Y N 26 AT1 C9 H11 SING N N 27 AT1 C9 H12 SING N N 28 AT1 C9 H13 SING N N 29 AT1 C10 H14 SING N N 30 AT1 C10 H15 SING N N 31 AT1 C10 H16 SING N N 32 AT1 C11 H17 SING N N 33 AT1 C11 H18 SING N N 34 AT1 C11 H19 SING N N 35 AT1 P O4 DOUB N N 36 AT1 P O5 SING N N 37 AT1 P O6 SING N N 38 AT1 O5 H9 SING N N 39 AT1 O6 H10 SING N N 40 # 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 AT1 SMILES ACDLabs 10.04 "O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C" AT1 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O" AT1 SMILES CACTVS 3.341 "CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O" AT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N" AT1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N" AT1 InChI InChI 1.03 "InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1" AT1 InChIKey InChI 1.03 AGSOOCUNMTYPSE-ZETCQYMHSA-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 AT1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine" AT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic 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 AT1 "Create component" 2002-12-03 RCSB AT1 "Modify descriptor" 2011-06-04 RCSB #