data_AQQ # _chem_comp.id AQQ _chem_comp.name "(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2017-12-15 _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 204.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQQ _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 5OTA _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 AQQ O O1 O 0 1 N N N 5.884 19.279 -12.250 2.594 -1.055 1.487 O AQQ 1 AQQ C C1 C 0 1 N N N 5.738 20.479 -11.963 2.711 -0.990 0.286 C AQQ 2 AQQ CA C2 C 0 1 N N R 4.318 21.035 -11.690 1.562 -0.503 -0.558 CA AQQ 3 AQQ CB C3 C 0 1 N N N 3.797 21.770 -12.924 1.152 -1.600 -1.543 CB AQQ 4 AQQ N N1 N 0 1 N N N 3.344 19.998 -11.284 0.423 -0.173 0.309 N AQQ 5 AQQ CAN C4 C 0 1 N N S 3.608 19.244 -10.091 -0.456 0.816 -0.330 CAN AQQ 6 AQQ CAL C5 C 0 1 N N N 2.476 18.221 -9.930 0.068 2.203 -0.059 CAL AQQ 7 AQQ OAF O2 O 0 1 N N N 2.590 17.211 -9.174 -0.579 3.272 -0.548 OAF AQQ 8 AQQ OAD O3 O 0 1 N N N 1.378 18.402 -10.531 1.071 2.352 0.598 OAD AQQ 9 AQQ CAI C6 C 0 1 N N N 3.619 20.204 -8.885 -1.870 0.685 0.240 CAI AQQ 10 AQQ CAH C7 C 0 1 N N N 4.238 19.725 -7.577 -2.450 -0.678 -0.142 CAH AQQ 11 AQQ CAG C8 C 0 1 N N N 4.035 20.816 -6.539 -3.864 -0.809 0.427 CAG AQQ 12 AQQ NAB N2 N 0 1 N N N 4.315 20.351 -5.177 -4.421 -2.118 0.060 NAB AQQ 13 AQQ OXT O4 O 0 1 N N N 6.765 21.222 -11.899 3.868 -1.345 -0.295 OXT AQQ 14 AQQ H1 H1 H 0 1 N N N 4.402 21.768 -10.874 1.867 0.386 -1.110 H1 AQQ 15 AQQ H2 H2 H 0 1 N N N 2.789 22.161 -12.720 1.997 -1.844 -2.187 H2 AQQ 16 AQQ H3 H3 H 0 1 N N N 4.472 22.604 -13.166 0.847 -2.488 -0.991 H3 AQQ 17 AQQ H4 H4 H 0 1 N N N 3.755 21.074 -13.775 0.321 -1.248 -2.154 H4 AQQ 18 AQQ H5 H5 H 0 1 N N N 2.463 20.453 -11.157 -0.092 -1.004 0.562 H5 AQQ 19 AQQ H7 H7 H 0 1 N N N 4.574 18.722 -10.157 -0.480 0.640 -1.405 H7 AQQ 20 AQQ H8 H8 H 0 1 N N N 1.778 16.718 -9.179 -0.204 4.141 -0.348 H8 AQQ 21 AQQ H9 H9 H 0 1 N N N 4.169 21.105 -9.193 -1.834 0.773 1.326 H9 AQQ 22 AQQ H10 H10 H 0 1 N N N 2.573 20.468 -8.671 -2.501 1.475 -0.168 H10 AQQ 23 AQQ H11 H11 H 0 1 N N N 3.745 18.799 -7.247 -2.486 -0.766 -1.228 H11 AQQ 24 AQQ H12 H12 H 0 1 N N N 5.313 19.538 -7.718 -1.819 -1.469 0.265 H12 AQQ 25 AQQ H13 H13 H 0 1 N N N 4.708 21.654 -6.771 -3.828 -0.721 1.513 H13 AQQ 26 AQQ H14 H14 H 0 1 N N N 2.991 21.160 -6.587 -4.494 -0.019 0.020 H14 AQQ 27 AQQ H15 H15 H 0 1 N N N 4.168 21.101 -4.532 -3.820 -2.866 0.371 H15 AQQ 28 AQQ H16 H16 H 0 1 N N N 3.703 19.593 -4.952 -5.355 -2.229 0.425 H16 AQQ 29 AQQ H18 H18 H 0 1 N N N 7.540 20.709 -12.094 4.577 -1.647 0.288 H18 AQQ 30 # 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 AQQ CB CA SING N N 1 AQQ O C DOUB N N 2 AQQ C OXT SING N N 3 AQQ C CA SING N N 4 AQQ CA N SING N N 5 AQQ N CAN SING N N 6 AQQ OAD CAL DOUB N N 7 AQQ CAN CAL SING N N 8 AQQ CAN CAI SING N N 9 AQQ CAL OAF SING N N 10 AQQ CAI CAH SING N N 11 AQQ CAH CAG SING N N 12 AQQ CAG NAB SING N N 13 AQQ CA H1 SING N N 14 AQQ CB H2 SING N N 15 AQQ CB H3 SING N N 16 AQQ CB H4 SING N N 17 AQQ N H5 SING N N 18 AQQ CAN H7 SING N N 19 AQQ OAF H8 SING N N 20 AQQ CAI H9 SING N N 21 AQQ CAI H10 SING N N 22 AQQ CAH H11 SING N N 23 AQQ CAH H12 SING N N 24 AQQ CAG H13 SING N N 25 AQQ CAG H14 SING N N 26 AQQ NAB H15 SING N N 27 AQQ NAB H16 SING N N 28 AQQ OXT H18 SING N N 29 # 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 AQQ InChI InChI 1.03 "InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1" AQQ InChIKey InChI 1.03 ZQKXJZFWRBQTIO-RITPCOANSA-N AQQ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N[C@@H](CCCN)C(O)=O)C(O)=O" AQQ SMILES CACTVS 3.385 "C[CH](N[CH](CCCN)C(O)=O)C(O)=O" AQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O" AQQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)NC(CCCN)C(=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 AQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic 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 AQQ "Create component" 2017-08-22 EBI AQQ "Initial release" 2017-12-20 RCSB #