data_ASL # _chem_comp.id ASL _chem_comp.name "ASPARTIC ACID-4-CARBOXYETHYL ESTER" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H11 N O6" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-09 _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 205.165 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2NO5 _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 ASL N N N 0 1 N N N Y Y N -26.785 52.177 -6.698 2.342 -0.065 -1.731 N ASL 1 ASL CA CA C 0 1 N N S Y N N -26.004 51.485 -5.718 2.411 0.324 -0.316 CA ASL 2 ASL C C C 0 1 N N N Y N Y -26.609 50.084 -5.490 3.713 -0.153 0.274 C ASL 3 ASL O O O 0 1 N N N Y N Y -27.833 49.933 -5.517 4.332 -1.040 -0.266 O ASL 4 ASL CB CB C 0 1 N N N N N N -26.205 52.273 -4.447 1.245 -0.309 0.445 CB ASL 5 ASL CG CG C 0 1 N N N N N N -25.585 51.434 -3.350 -0.055 0.262 -0.063 CG ASL 6 ASL OD1 OD1 O 0 1 N N N N N N -24.120 51.358 -3.325 -1.219 -0.150 0.462 OD1 ASL 7 ASL OD2 OD2 O 0 1 N N N N N N -26.286 50.835 -2.529 -0.048 1.090 -0.943 OD2 ASL 8 ASL C3 C3 C 0 1 N N N N N N -22.824 51.226 -1.365 -2.782 1.700 0.723 C3 ASL 9 ASL C2 C2 C 0 1 N N R N N N -23.566 50.435 -2.435 -2.431 0.443 -0.075 C2 ASL 10 ASL C1 C1 C 0 1 N N N N N N -22.623 49.677 -3.294 -3.562 -0.548 0.025 C1 ASL 11 ASL O1 O1 O 0 1 N N N N N N -23.121 48.638 -3.793 -3.390 -1.606 0.582 O1 ASL 12 ASL O2 O2 O 0 1 N N N N N N -21.431 50.122 -3.472 -4.760 -0.255 -0.504 O2 ASL 13 ASL H H1 H 0 1 N N N Y Y N -26.399 53.087 -6.851 3.065 0.391 -2.267 H1 ASL 14 ASL H2 H2 H 0 1 N Y N Y Y N -26.776 51.662 -7.555 2.395 -1.068 -1.833 H2 ASL 15 ASL HA H4 H 0 1 N N N Y N N -24.940 51.418 -5.989 2.352 1.410 -0.235 H4 ASL 16 ASL H6 H6 H 0 1 N N N N N N -25.702 53.249 -4.516 1.253 -1.388 0.290 H6 ASL 17 ASL H7 H7 H 0 1 N N N N N N -27.277 52.426 -4.255 1.345 -0.093 1.508 H7 ASL 18 ASL H8 H8 H 0 1 N N N N N N -22.372 50.531 -0.642 -3.691 2.145 0.320 H8 ASL 19 ASL H9 H9 H 0 1 N N N N N N -22.034 51.829 -1.837 -2.940 1.434 1.768 H9 ASL 20 ASL H10 H10 H 0 1 N N N N N N -23.530 51.889 -0.844 -1.964 2.417 0.650 H10 ASL 21 ASL H11 H11 H 0 1 N N N N N N -24.319 49.773 -1.982 -2.273 0.709 -1.120 H11 ASL 22 ASL H12 H12 H 0 1 N N N N N N -20.958 49.538 -4.054 -5.455 -0.922 -0.415 H12 ASL 23 ASL OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.187 0.407 1.398 OXT ASL 24 ASL HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.025 0.067 1.738 H3 ASL 25 # 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 ASL N CA SING N N 1 ASL CA C SING N N 2 ASL CA CB SING N N 3 ASL O C DOUB N N 4 ASL CB CG SING N N 5 ASL O1 C1 DOUB N N 6 ASL O2 C1 SING N N 7 ASL CG OD1 SING N N 8 ASL CG OD2 DOUB N N 9 ASL OD1 C2 SING N N 10 ASL C1 C2 SING N N 11 ASL C2 C3 SING N N 12 ASL N H SING N N 13 ASL N H2 SING N N 14 ASL CA HA SING N N 15 ASL CB H6 SING N N 16 ASL CB H7 SING N N 17 ASL C3 H8 SING N N 18 ASL C3 H9 SING N N 19 ASL C3 H10 SING N N 20 ASL C2 H11 SING N N 21 ASL O2 H12 SING N N 22 ASL C OXT SING N N 23 ASL OXT HXT SING N N 24 # 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 ASL SMILES ACDLabs 12.01 "O=C(OC(C(=O)O)C)CC(C(=O)O)N" ASL InChI InChI 1.03 "InChI=1S/C7H11NO6/c1-3(6(10)11)14-5(9)2-4(8)7(12)13/h3-4H,2,8H2,1H3,(H,10,11)(H,12,13)" ASL InChIKey InChI 1.03 CWUGTWXZZHPDGI-UHFFFAOYSA-N ASL SMILES_CANONICAL CACTVS 3.370 "CC(OC(=O)CC(N)C(O)=O)C(O)=O" ASL SMILES CACTVS 3.370 "CC(OC(=O)CC(N)C(O)=O)C(O)=O" ASL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)OC(=O)CC(C(=O)O)N" ASL SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)OC(=O)CC(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 ASL "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-(1-carboxyethoxy)-4-oxobutanoic acid (non-preferred name)" ASL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-4-oxidanylidene-4-(1-oxidanyl-1-oxidanylidene-propan-2-yl)oxy-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 ASL "Create component" 1999-09-09 EBI ASL "Modify descriptor" 2011-06-04 RCSB ASL "Modify descriptor" 2012-01-05 RCSB ASL "Modify coordinates" 2012-01-05 RCSB ASL "Other modification" 2012-01-25 RCSB ASL "Modify backbone" 2023-11-03 PDBE #