data_AVG # _chem_comp.id AVG _chem_comp.name "2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-26 _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 162.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVG _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 1IAY _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 AVG O1 O1 O 0 1 N N N 0.977 44.986 19.086 1.483 0.564 -3.457 O1 AVG 1 AVG O2 O2 O 0 1 N N N -1.065 44.179 19.043 -0.042 -1.030 -3.573 O2 AVG 2 AVG C1 C1 C 0 1 N N N -0.056 44.762 18.449 0.377 -0.048 -3.007 C1 AVG 3 AVG C2 C2 C 0 1 N N S -0.120 45.043 16.939 -0.341 0.486 -1.795 C2 AVG 4 AVG N1 N1 N 0 1 N N N 0.876 46.053 16.580 -1.774 0.183 -1.902 N1 AVG 5 AVG C3 C3 C 0 1 N N N 0.161 43.759 16.167 0.225 -0.169 -0.535 C3 AVG 6 AVG C4 C4 C 0 1 N N N -0.502 43.496 14.919 -0.504 0.374 0.695 C4 AVG 7 AVG O3 O3 O 0 1 N N N -1.738 42.804 14.902 0.025 -0.238 1.872 O3 AVG 8 AVG C5 C5 C 0 1 N N N -1.539 41.463 14.470 -0.692 0.307 2.980 C5 AVG 9 AVG C6 C6 C 0 1 N N N -2.262 40.500 15.438 -0.171 -0.309 4.280 C6 AVG 10 AVG N2 N2 N 0 1 N N N -1.437 40.297 16.631 1.258 -0.008 4.426 N2 AVG 11 AVG HO1 HO1 H 0 1 N N N 1.709 45.409 18.654 1.944 0.220 -4.234 HO1 AVG 12 AVG HC2 HC2 H 0 1 N N N -1.137 45.418 16.680 -0.201 1.566 -1.737 HC2 AVG 13 AVG HN11 1HN1 H 0 0 N N N 0.833 46.239 15.578 -1.856 -0.820 -1.953 HN11 AVG 14 AVG HN12 2HN1 H 0 0 N N N 1.814 45.790 16.881 -2.196 0.465 -1.030 HN12 AVG 15 AVG HC31 1HC3 H 0 0 N N N 1.261 43.686 15.999 1.289 0.055 -0.455 HC31 AVG 16 AVG HC32 2HC3 H 0 0 N N N -0.022 42.895 16.848 0.085 -1.248 -0.592 HC32 AVG 17 AVG HC41 1HC4 H 0 0 N N N -0.633 44.463 14.379 -1.567 0.149 0.615 HC41 AVG 18 AVG HC42 2HC4 H 0 0 N N N 0.210 42.960 14.248 -0.364 1.453 0.752 HC42 AVG 19 AVG HC51 1HC5 H 0 0 N N N -1.851 41.310 13.410 -1.753 0.084 2.872 HC51 AVG 20 AVG HC52 2HC5 H 0 0 N N N -0.458 41.212 14.354 -0.550 1.388 3.009 HC52 AVG 21 AVG HC61 1HC6 H 0 0 N N N -3.290 40.849 15.691 -0.314 -1.390 4.251 HC61 AVG 22 AVG HC62 2HC6 H 0 0 N N N -2.537 39.537 14.947 -0.719 0.106 5.125 HC62 AVG 23 AVG HN21 1HN2 H 0 0 N N N -1.914 39.661 17.270 1.557 -0.432 5.292 HN21 AVG 24 AVG HN22 2HN2 H 0 0 N N N -1.184 41.177 17.079 1.735 -0.497 3.684 HN22 AVG 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 AVG O1 C1 SING N N 1 AVG O1 HO1 SING N N 2 AVG O2 C1 DOUB N N 3 AVG C1 C2 SING N N 4 AVG C2 N1 SING N N 5 AVG C2 C3 SING N N 6 AVG C2 HC2 SING N N 7 AVG N1 HN11 SING N N 8 AVG N1 HN12 SING N N 9 AVG C3 C4 SING N N 10 AVG C3 HC31 SING N N 11 AVG C3 HC32 SING N N 12 AVG C4 O3 SING N N 13 AVG C4 HC41 SING N N 14 AVG C4 HC42 SING N N 15 AVG O3 C5 SING N N 16 AVG C5 C6 SING N N 17 AVG C5 HC51 SING N N 18 AVG C5 HC52 SING N N 19 AVG C6 N2 SING N N 20 AVG C6 HC61 SING N N 21 AVG C6 HC62 SING N N 22 AVG N2 HN21 SING N N 23 AVG N2 HN22 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 AVG SMILES ACDLabs 10.04 "O=C(O)C(N)CCOCCN" AVG SMILES_CANONICAL CACTVS 3.341 "NCCOCC[C@H](N)C(O)=O" AVG SMILES CACTVS 3.341 "NCCOCC[CH](N)C(O)=O" AVG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(COCCN)[C@@H](C(=O)O)N" AVG SMILES "OpenEye OEToolkits" 1.5.0 "C(COCCN)C(C(=O)O)N" AVG InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" AVG InChIKey InChI 1.03 FDDYPVBIHWFLOI-YFKPBYRVSA-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 AVG "SYSTEMATIC NAME" ACDLabs 10.04 "O-(2-aminoethyl)-L-homoserine" AVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(2-aminoethoxy)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 AVG "Create component" 2001-03-26 RCSB AVG "Modify descriptor" 2011-06-04 RCSB #