data_PFX # _chem_comp.id PFX _chem_comp.name "2-[2-(2-azanylethoxy)ethoxy]ethanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-17 _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 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2K9E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PFX N NH N 0 1 N N N Y Y N -3.779 10.815 -10.436 -4.010 -1.161 1.104 NH PFX 1 PFX CA C1 C 0 1 N N N Y N N -3.988 9.821 -9.390 -3.696 -1.178 -0.331 C1 PFX 2 PFX C2 C2 C 0 1 N N N Y N N -5.187 10.207 -8.524 -3.087 0.167 -0.734 C2 PFX 3 PFX O3 O3 O 0 1 N N N Y N N -5.242 9.328 -7.360 -1.832 0.339 -0.074 O3 PFX 4 PFX C4 C4 C 0 1 N N N Y N N -6.514 9.466 -6.656 -1.176 1.570 -0.385 C4 PFX 5 PFX C5 C5 C 0 1 N N N Y N N -6.443 8.708 -5.330 0.151 1.647 0.374 C5 PFX 6 PFX O6 O6 O 0 1 N N N Y N N -7.761 8.709 -4.698 1.028 0.622 -0.097 O6 PFX 7 PFX C7 C7 C 0 1 N N N Y N N -8.725 7.935 -5.476 2.302 0.605 0.549 C7 PFX 8 PFX C C C 0 1 N N N Y N Y -9.615 7.137 -4.529 3.141 -0.509 -0.022 C PFX 9 PFX O O O 0 1 N N N Y N Y -10.837 7.283 -4.538 2.694 -1.216 -0.894 O PFX 10 PFX H2 H1 H 0 1 N Y N Y Y N -2.993 10.551 -10.995 -4.619 -0.390 1.332 H1 PFX 11 PFX H H2 H 0 1 N N N Y Y N -4.594 10.869 -11.012 -4.414 -2.039 1.396 HNH PFX 12 PFX HA1 H3 H 0 1 N N N Y N N -4.175 8.841 -9.853 -2.983 -1.976 -0.537 H11 PFX 13 PFX HA2 H4 H 0 1 N N N Y N N -3.089 9.763 -8.759 -4.609 -1.349 -0.901 H21 PFX 14 PFX H5 H5 H 0 1 N N N Y N N -5.080 11.250 -8.192 -2.936 0.188 -1.814 H12 PFX 15 PFX H6 H6 H 0 1 N N N Y N N -6.113 10.101 -9.109 -3.763 0.973 -0.447 H22 PFX 16 PFX H7 H7 H 0 1 N N N Y N N -6.712 10.530 -6.461 -0.985 1.620 -1.457 H14 PFX 17 PFX H8 H8 H 0 1 N N N Y N N -7.323 9.050 -7.274 -1.812 2.405 -0.089 H24 PFX 18 PFX H9 H9 H 0 1 N N N Y N N -6.126 7.671 -5.517 0.609 2.622 0.207 H15 PFX 19 PFX H10 H10 H 0 1 N N N Y N N -5.717 9.199 -4.665 -0.031 1.508 1.439 H25 PFX 20 PFX H11 H11 H 0 1 N N N Y N N -9.346 8.617 -6.075 2.805 1.558 0.387 H17 PFX 21 PFX H12 H12 H 0 1 N N N Y N N -8.188 7.245 -6.144 2.165 0.444 1.619 H27 PFX 22 PFX OXT OXT O 0 1 N Y N Y N Y -8.968 6.498 -3.561 4.385 -0.716 0.437 OXT PFX 23 PFX HXT HXT H 0 1 N Y N Y N Y -9.591 6.191 -2.912 4.885 -1.442 0.040 H2 PFX 24 # 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 PFX N CA SING N N 1 PFX CA C2 SING N N 2 PFX C2 O3 SING N N 3 PFX O3 C4 SING N N 4 PFX C4 C5 SING N N 5 PFX C7 O6 SING N N 6 PFX C7 C SING N N 7 PFX C5 O6 SING N N 8 PFX O C DOUB N N 9 PFX N H2 SING N N 10 PFX N H SING N N 11 PFX CA HA1 SING N N 12 PFX CA HA2 SING N N 13 PFX C2 H5 SING N N 14 PFX C2 H6 SING N N 15 PFX C4 H7 SING N N 16 PFX C4 H8 SING N N 17 PFX C5 H9 SING N N 18 PFX C5 H10 SING N N 19 PFX C7 H11 SING N N 20 PFX C7 H12 SING N N 21 PFX C OXT SING N N 22 PFX OXT HXT SING N N 23 # 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 PFX InChI InChI 1.06 "InChI=1S/C6H13NO4/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H,8,9)" PFX InChIKey InChI 1.06 RUVRGYVESPRHSZ-UHFFFAOYSA-N PFX SMILES_CANONICAL CACTVS 3.385 "NCCOCCOCC(O)=O" PFX SMILES CACTVS 3.385 "NCCOCCOCC(O)=O" PFX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(COCCOCC(=O)O)N" PFX SMILES "OpenEye OEToolkits" 2.0.7 "C(COCCOCC(=O)O)N" # _pdbx_chem_comp_identifier.comp_id PFX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[2-(2-azanylethoxy)ethoxy]ethanoic 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 PFX "Create component" 2008-10-17 PDBJ PFX "Modify aromatic_flag" 2011-06-04 RCSB PFX "Modify descriptor" 2011-06-04 RCSB PFX "Modify descriptor" 2023-04-06 PDBJ PFX "Modify formula" 2023-04-06 PDBJ PFX "Modify name" 2023-04-06 PDBJ PFX "Modify identifier" 2023-04-06 PDBJ PFX "Modify processing site" 2023-04-07 PDBJ PFX "Modify backbone" 2023-11-03 PDBE #