data_ASB # _chem_comp.id ASB _chem_comp.name "ASPARTIC ACID-4-CARBOXYMETHYL ESTER" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 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 1999-07-08 _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 191.139 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASB _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 1QQ7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ASB N N N 0 1 N N N Y Y N 13.348 12.251 37.633 1.570 -0.624 2.260 N ASB 1 ASB CA CA C 0 1 N N S Y N N 12.978 10.933 37.151 0.392 0.253 2.264 CA ASB 2 ASB C C C 0 1 N N N Y N Y 14.150 10.453 36.267 -0.408 0.014 3.518 C ASB 3 ASB O O O 0 1 N N N Y N Y 14.835 11.274 35.644 -0.405 -1.076 4.037 O ASB 4 ASB CB CB C 0 1 N N N N N N 11.682 11.070 36.332 -0.473 -0.048 1.040 CB ASB 5 ASB CG CG C 0 1 N N N N N N 11.305 9.860 35.622 0.327 0.191 -0.213 CG ASB 6 ASB OD1 OD1 O 0 1 N N N N N N 11.260 8.789 36.364 -0.233 -0.010 -1.416 OD1 ASB 7 ASB OD2 OD2 O 0 1 N N N N N N 11.014 9.612 34.456 1.473 0.565 -0.135 OD2 ASB 8 ASB C2 C2 C 0 1 N N N N N N 10.926 7.354 36.065 0.538 0.220 -2.624 C2 ASB 9 ASB C1 C1 C 0 1 N N N N N N 11.824 6.531 37.000 -0.315 -0.077 -3.830 C1 ASB 10 ASB O1 O1 O 0 1 N N N N N N 12.997 6.309 36.615 0.192 0.067 -5.064 O1 ASB 11 ASB O2 O2 O 0 1 N N N N N N 11.304 6.139 38.065 -1.456 -0.446 -3.686 O2 ASB 12 ASB OXT OXT O 0 1 N Y N Y N Y 14.393 9.143 36.210 -1.124 1.012 4.058 OXT ASB 13 ASB H H H 0 1 N N N Y Y N 12.574 12.568 38.216 1.224 -1.572 2.289 H ASB 14 ASB H2 H2 H 0 1 N Y N Y Y N 13.586 12.903 36.886 2.016 -0.506 1.363 H2 ASB 15 ASB HA HCA H 0 1 N N N Y N N 12.795 10.202 37.973 0.715 1.294 2.233 HCA ASB 16 ASB HB2 HB2 H 0 1 N N N N N N 10.844 11.422 36.978 -0.796 -1.088 1.071 HB2 ASB 17 ASB HB3 HB3 H 0 1 N N N N N N 11.751 11.932 35.628 -1.347 0.603 1.044 HB3 ASB 18 ASB HC21 HC21 H 0 0 N N N N N N 9.840 7.115 36.156 0.861 1.260 -2.655 HC21 ASB 19 ASB HC22 HC22 H 0 0 N N N N N N 11.027 7.082 34.988 1.412 -0.431 -2.627 HC22 ASB 20 ASB HO1 HO1 H 0 1 N N N N N N 13.552 5.799 37.193 -0.354 -0.123 -5.838 HO1 ASB 21 ASB HXT HXT H 0 1 N Y N Y N Y 15.113 8.847 35.666 -1.638 0.858 4.863 HXT ASB 22 # 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 ASB N CA SING N N 1 ASB N H SING N N 2 ASB N H2 SING N N 3 ASB CA C SING N N 4 ASB CA CB SING N N 5 ASB CA HA SING N N 6 ASB C O DOUB N N 7 ASB C OXT SING N N 8 ASB CB CG SING N N 9 ASB CB HB2 SING N N 10 ASB CB HB3 SING N N 11 ASB CG OD1 SING N N 12 ASB CG OD2 DOUB N N 13 ASB OD1 C2 SING N N 14 ASB C2 C1 SING N N 15 ASB C2 HC21 SING N N 16 ASB C2 HC22 SING N N 17 ASB C1 O1 SING N N 18 ASB C1 O2 DOUB N N 19 ASB O1 HO1 SING N N 20 ASB OXT HXT SING N N 21 # 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 ASB SMILES ACDLabs 10.04 "O=C(OCC(=O)O)CC(C(=O)O)N" ASB SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)OCC(O)=O)C(O)=O" ASB SMILES CACTVS 3.341 "N[CH](CC(=O)OCC(O)=O)C(O)=O" ASB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)C(=O)OCC(=O)O" ASB SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(=O)OCC(=O)O" ASB InChI InChI 1.03 "InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1" ASB InChIKey InChI 1.03 VYJCBTPDYBSANG-VKHMYHEASA-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 ASB "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid (non-preferred name)" ASB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(carboxymethyloxy)-4-oxo-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 ASB "Create component" 1999-07-08 EBI ASB "Modify descriptor" 2011-06-04 RCSB ASB "Modify backbone" 2023-11-03 PDBE #