data_42B # _chem_comp.id 42B _chem_comp.name "4-AMINO-2-HYDROXYBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-17 _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 119.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42B _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1O9M _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.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 42B N1 N1 N 0 1 N N N -14.269 22.262 8.278 -1.745 1.908 -0.710 N1 42B 1 42B C3 C3 C 0 1 N N N -10.637 19.700 6.371 -0.692 -0.721 2.639 C3 42B 2 42B O3 O3 O 0 1 N N N -10.191 20.498 5.798 -1.403 -0.591 3.626 O3 42B 3 42B C4 C4 C 0 1 N N R -11.851 19.457 7.234 0.276 0.329 2.128 C4 42B 4 42B O4 O4 O 0 1 N N N -12.676 18.513 6.677 0.270 1.430 3.023 O4 42B 5 42B C5 C5 C 0 1 N N N -12.637 20.763 7.269 -0.078 0.821 0.723 C5 42B 6 42B C6 C6 C 0 1 N N N -13.644 20.939 8.420 -1.467 1.452 0.626 C6 42B 7 42B O31 O31 O 0 1 N Y N ? ? ? -0.672 -1.851 1.886 O31 42B 8 42B H1N1 1H1N H 0 0 N N N -15.294 22.161 8.289 -1.561 2.869 -0.949 H1N1 42B 9 42B H1N2 2H1N H 0 0 N N N -13.975 22.866 9.059 -2.300 1.330 -1.320 H1N2 42B 10 42B H4 H4 H 0 1 N N N -11.526 19.114 8.227 1.286 -0.096 2.136 H4 42B 11 42B HA HA H 0 1 N N N -13.620 18.769 6.828 0.566 2.206 2.517 HA 42B 12 42B H5C1 1H5C H 0 0 N N N -13.195 20.840 6.324 0.661 1.574 0.421 H5C1 42B 13 42B H5C2 2H5C H 0 0 N N N -11.882 21.548 7.426 -0.000 0.000 0.000 H5C2 42B 14 42B H6C1 1H6C H 0 0 N N N -13.122 20.875 9.386 -1.559 2.319 1.287 H6C1 42B 15 42B H6C2 2H6C H 0 0 N N N -14.409 20.149 8.383 -2.248 0.731 0.888 H6C2 42B 16 42B "HO'" "HO'" H 0 1 N N N -0.392 -0.702 0.504 -1.272 -2.566 2.189 "HO'" 42B 17 # 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 42B N1 C6 SING N N 1 42B N1 H1N1 SING N N 2 42B N1 H1N2 SING N N 3 42B C3 O3 DOUB N N 4 42B C3 C4 SING N N 5 42B C3 O31 SING N N 6 42B C4 O4 SING N N 7 42B C4 C5 SING N N 8 42B C4 H4 SING N N 9 42B O4 HA SING N N 10 42B C5 C6 SING N N 11 42B C5 H5C1 SING N N 12 42B C5 H5C2 SING N N 13 42B C6 H6C1 SING N N 14 42B C6 H6C2 SING N N 15 42B O31 "HO'" SING N N 16 # 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 42B SMILES ACDLabs 10.04 "O=C(O)C(O)CCN" 42B SMILES_CANONICAL CACTVS 3.341 "NCC[C@@H](O)C(O)=O" 42B SMILES CACTVS 3.341 "NCC[CH](O)C(O)=O" 42B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CN)[C@H](C(=O)O)O" 42B SMILES "OpenEye OEToolkits" 1.5.0 "C(CN)C(C(=O)O)O" 42B InChI InChI 1.03 "InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1" 42B InChIKey InChI 1.03 IVUOMFWNDGNLBJ-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 42B "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-4-amino-2-hydroxybutanoic acid" 42B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-4-amino-2-hydroxy-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 42B "Create component" 2002-12-17 EBI 42B "Modify descriptor" 2011-06-04 RCSB #