data_QNY # _chem_comp.id QNY _chem_comp.name "O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H16 N2 O7" _chem_comp.mon_nstd_parent_comp_id Thr _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-26 _chem_comp.pdbx_modified_date 2020-05-15 _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 252.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QNY _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 6V2C _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 QNY O O1 O 0 1 N N N 3.662 2.960 -25.057 -2.789 1.742 -1.273 O QNY 1 QNY C C1 C 0 1 N N N 3.728 4.074 -24.488 -3.107 1.209 -0.236 C QNY 2 QNY CA C2 C 0 1 N N S 5.055 4.811 -24.495 -3.286 -0.286 -0.181 CA QNY 3 QNY N N1 N 0 1 N N N 4.815 6.279 -24.422 -3.495 -0.804 -1.540 N QNY 4 QNY CB C3 C 0 1 N N R 5.946 4.266 -23.356 -2.036 -0.928 0.423 CB QNY 5 QNY CG2 C4 C 0 1 N N N 6.186 2.762 -23.584 -2.165 -2.451 0.365 CG2 QNY 6 QNY OG1 O2 O 0 1 N N N 7.198 4.941 -23.101 -0.885 -0.519 -0.319 OG1 QNY 7 QNY CD C5 C 0 1 N N N 7.037 5.679 -21.840 0.314 -0.456 0.456 CD QNY 8 QNY OE2 O3 O 0 1 N N N 5.845 6.470 -21.961 0.144 0.481 1.521 OE2 QNY 9 QNY OE1 O4 O 0 1 N N N 7.012 4.858 -20.594 0.599 -1.747 0.999 OE1 QNY 10 QNY CE2 C6 C 0 1 N N N 8.136 6.696 -21.824 1.475 -0.010 -0.435 CE2 QNY 11 QNY CZ C7 C 0 1 N N S 8.091 7.651 -23.030 2.783 -0.088 0.354 CZ QNY 12 QNY NH1 N2 N 0 1 N N N 9.391 8.064 -23.652 2.753 0.890 1.450 NH1 QNY 13 QNY CH2 C8 C 0 1 N N N 7.439 8.936 -22.603 3.941 0.219 -0.560 CH2 QNY 14 QNY OT1 O5 O 0 1 N N N 7.311 9.328 -21.401 4.418 -0.730 -1.380 OT1 QNY 15 QNY OT2 O6 O 0 1 N N N 7.006 9.538 -23.568 4.439 1.320 -0.556 OT2 QNY 16 QNY H2 H2 H 0 1 N N N 5.560 4.591 -25.447 -4.152 -0.525 0.436 H2 QNY 17 QNY H H3 H 0 1 N Y N 5.691 6.761 -24.427 -4.350 -0.445 -1.937 H QNY 18 QNY H4 H4 H 0 1 N N N 4.272 6.567 -25.210 -2.705 -0.595 -2.132 H4 QNY 19 QNY H6 H6 H 0 1 N N N 5.344 4.342 -22.438 -1.930 -0.611 1.461 H6 QNY 20 QNY H7 H7 H 0 1 N N N 6.820 2.365 -22.777 -2.271 -2.767 -0.673 H7 QNY 21 QNY H8 H8 H 0 1 N N N 5.221 2.233 -23.586 -1.275 -2.908 0.795 H8 QNY 22 QNY H9 H9 H 0 1 N N N 6.688 2.613 -24.551 -3.043 -2.763 0.930 H9 QNY 23 QNY H10 H10 H 0 1 N N N 5.709 6.963 -21.160 -0.052 1.381 1.226 H10 QNY 24 QNY H11 H11 H 0 1 N N N 6.905 5.427 -19.841 0.726 -2.435 0.331 H11 QNY 25 QNY H12 H12 H 0 1 N N N 9.101 6.169 -21.831 1.537 -0.664 -1.305 H12 QNY 26 QNY H13 H13 H 0 1 N N N 8.049 7.291 -20.903 1.308 1.016 -0.762 H13 QNY 27 QNY H14 H14 H 0 1 N N N 7.466 7.186 -23.807 2.901 -1.090 0.766 H14 QNY 28 QNY H15 H15 H 0 1 N N N 9.885 7.252 -23.963 2.520 1.810 1.107 H15 QNY 29 QNY H16 H16 H 0 1 N N N 9.212 8.664 -24.432 2.112 0.601 2.175 H16 QNY 30 QNY H18 H18 H 0 1 N N N 6.833 10.149 -21.384 5.162 -0.487 -1.948 H18 QNY 31 QNY OXT OXT O 0 1 N Y N 2.676 4.481 -23.841 -3.295 1.949 0.868 OXT QNY 32 QNY HXT HXT H 0 1 N Y N 1.989 3.828 -23.910 -3.164 2.904 0.784 HXT QNY 33 # # 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 QNY O C DOUB N N 1 QNY CA C SING N N 2 QNY CA N SING N N 3 QNY CA CB SING N N 4 QNY NH1 CZ SING N N 5 QNY CG2 CB SING N N 6 QNY OT2 CH2 DOUB N N 7 QNY CB OG1 SING N N 8 QNY OG1 CD SING N N 9 QNY CZ CH2 SING N N 10 QNY CZ CE2 SING N N 11 QNY CH2 OT1 SING N N 12 QNY OE2 CD SING N N 13 QNY CD CE2 SING N N 14 QNY CD OE1 SING N N 15 QNY CA H2 SING N N 16 QNY N H SING N N 17 QNY N H4 SING N N 18 QNY CB H6 SING N N 19 QNY CG2 H7 SING N N 20 QNY CG2 H8 SING N N 21 QNY CG2 H9 SING N N 22 QNY OE2 H10 SING N N 23 QNY OE1 H11 SING N N 24 QNY CE2 H12 SING N N 25 QNY CE2 H13 SING N N 26 QNY CZ H14 SING N N 27 QNY NH1 H15 SING N N 28 QNY NH1 H16 SING N N 29 QNY OT1 H18 SING N N 30 QNY C OXT SING N N 31 QNY OXT HXT SING N N 32 # # 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 QNY SMILES ACDLabs 12.01 "O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C" QNY InChI InChI 1.03 "InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1" QNY InChIKey InChI 1.03 IXNIAZLULGXEOE-WISUUJSJSA-N QNY SMILES_CANONICAL CACTVS 3.385 "C[C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O" QNY SMILES CACTVS 3.385 "C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)=O" QNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O)O)N)(O)O" QNY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O" # # 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 QNY "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine" QNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-4-[(2~{R},3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-4,4-bis(oxidanyl)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 QNY "Create component" 2019-11-26 RCSB QNY "Initial release" 2020-05-20 RCSB ##