data_A3B # _chem_comp.id A3B _chem_comp.name D-VINYLGLYCINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-AMMONIOBUT-3-ENOATE; 2-AMINO-3-BUTENOATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-29 _chem_comp.pdbx_modified_date 2020-05-26 _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 101.104 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A3B _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 1TZJ _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 A3B CAA CAA C 0 1 N N N 11.308 34.142 112.760 2.341 0.521 0.534 CAA A3B 1 A3B CAE CAE C 0 1 N N N 11.628 33.383 111.636 1.220 0.932 -0.005 CAE A3B 2 A3B CAG CAG C 0 1 N N R 10.512 32.717 110.830 0.275 -0.061 -0.630 CAG A3B 3 A3B CAF CAF C 0 1 N N N 10.646 31.201 110.937 -1.090 0.084 -0.008 CAF A3B 4 A3B OAD OAD O -1 1 N N N 9.807 30.611 111.652 -1.793 1.120 -0.247 OAD A3B 5 A3B OAC OAC O 0 1 N N N 11.575 30.668 110.291 -1.542 -0.831 0.758 OAC A3B 6 A3B NAB NAB N 1 1 N N N 10.604 33.094 109.412 0.775 -1.423 -0.402 NAB A3B 7 A3B HAA1 1HAA H 0 0 N N N 12.113 34.622 113.341 2.587 -0.531 0.531 HAA1 A3B 8 A3B HAA2 2HAA H 0 0 N N N 10.338 34.382 113.228 3.018 1.233 0.982 HAA2 A3B 9 A3B HAE HAE H 0 1 N N N 12.703 33.313 111.398 0.973 1.984 -0.002 HAE A3B 10 A3B HAG HAG H 0 1 N N N 9.531 33.053 111.240 0.207 0.126 -1.702 HAG A3B 11 A3B HAB1 1HAB H 0 0 N N N 11.525 32.890 109.025 0.838 -1.597 0.590 HAB1 A3B 12 A3B HAB2 2HAB H 0 0 N N N 9.860 32.650 108.874 1.689 -1.520 -0.818 HAB2 A3B 13 A3B HAB3 3HAB H 0 0 N N N 10.608 34.107 109.289 0.142 -2.089 -0.820 HAB3 A3B 14 # 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 A3B CAA CAE DOUB N N 1 A3B CAA HAA1 SING N N 2 A3B CAA HAA2 SING N N 3 A3B CAE CAG SING N N 4 A3B CAE HAE SING N N 5 A3B CAG CAF SING N N 6 A3B CAG NAB SING N N 7 A3B CAG HAG SING N N 8 A3B CAF OAD SING N N 9 A3B CAF OAC DOUB N N 10 A3B NAB HAB1 SING N N 11 A3B NAB HAB2 SING N N 12 A3B NAB HAB3 SING N N 13 # 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 A3B SMILES ACDLabs 10.04 "[O-]C(=O)C(\C=C)[NH3+]" A3B SMILES_CANONICAL CACTVS 3.341 "[NH3+][C@H](C=C)C([O-])=O" A3B SMILES CACTVS 3.341 "[NH3+][CH](C=C)C([O-])=O" A3B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=C[C@H](C(=O)[O-])[NH3+]" A3B SMILES "OpenEye OEToolkits" 1.5.0 "C=CC(C(=O)[O-])[NH3+]" A3B InChI InChI 1.03 "InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1" A3B InChIKey InChI 1.03 RQVLGLPAZTUBKX-GSVOUGTGSA-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 A3B "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-ammoniobut-3-enoate" A3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-azaniumylbut-3-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A3B "Create component" 2004-08-29 RCSB A3B "Modify descriptor" 2011-06-04 RCSB A3B "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 A3B 2-AMMONIOBUT-3-ENOATE ? ? 2 A3B 2-AMINO-3-BUTENOATE ? ? #