data_6A0 # _chem_comp.id 6A0 _chem_comp.name "(2S)-2-amino-8-(hydroxyamino)-8-oxooctanoic 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 2016-02-24 _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 204.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6A0 _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 5ICN _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.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 6A0 N N N 0 1 N N N Y Y N -38.949 19.259 -2.879 -3.384 1.783 0.223 N 6A0 1 6A0 CA CA C 0 1 N N S Y N N -39.179 19.762 -4.254 -3.376 0.445 -0.384 CA 6A0 2 6A0 C C C 0 1 N N N Y N Y -38.554 21.173 -4.486 -4.667 -0.262 -0.061 C 6A0 3 6A0 O O O 0 1 N N N Y N Y -37.412 21.223 -4.980 -5.341 0.108 0.872 O 6A0 4 6A0 C6 C6 C 0 1 N N N N N N -40.683 19.731 -4.610 -2.200 -0.360 0.173 C6 6A0 5 6A0 C5 C5 C 0 1 N N N N N N -41.166 18.325 -5.035 -0.885 0.290 -0.262 C5 6A0 6 6A0 C4 C4 C 0 1 N N N N N N -42.586 18.433 -5.611 0.291 -0.516 0.295 C4 6A0 7 6A0 C3 C3 C 0 1 N N N N N N -43.446 17.185 -5.309 1.606 0.135 -0.139 C3 6A0 8 6A0 C2 C2 C 0 1 N N N N N N -44.909 17.572 -4.982 2.781 -0.671 0.418 C2 6A0 9 6A0 C1 C1 C 0 1 N N N N N N -45.911 17.076 -6.032 4.076 -0.030 -0.010 C1 6A0 10 6A0 O2 O2 O 0 1 N N N N N N -46.456 17.879 -6.779 4.061 0.972 -0.694 O2 6A0 11 6A0 N1 N1 N 0 1 N N N N N N -46.527 15.947 -5.731 5.252 -0.571 0.366 N1 6A0 12 6A0 O1 O1 O 0 1 N N N N N N -47.750 15.804 -6.315 6.469 0.031 -0.036 O1 6A0 13 6A0 H H1 H 0 1 N N N Y Y N -37.971 19.289 -2.672 -3.479 1.724 1.226 H1 6A0 14 6A0 H2 H2 H 0 1 N Y N Y Y N -39.445 19.832 -2.227 -2.557 2.301 -0.033 H2 6A0 15 6A0 HA H4 H 0 1 N N N Y N N -38.673 19.075 -4.948 -3.273 0.537 -1.465 H4 6A0 16 6A0 H6 H6 H 0 1 N N N N N N -40.863 20.431 -5.439 -2.255 -0.377 1.261 H6 6A0 17 6A0 H7 H7 H 0 1 N N N N N N -41.260 20.050 -3.729 -2.245 -1.380 -0.209 H7 6A0 18 6A0 H8 H8 H 0 1 N N N N N N -41.173 17.658 -4.160 -0.831 0.307 -1.350 H8 6A0 19 6A0 H9 H9 H 0 1 N N N N N N -40.488 17.919 -5.800 -0.840 1.310 0.120 H9 6A0 20 6A0 H10 H10 H 0 1 N N N N N N -42.515 18.557 -6.702 0.236 -0.533 1.384 H10 6A0 21 6A0 H11 H11 H 0 1 N N N N N N -43.078 19.314 -5.173 0.246 -1.535 -0.087 H11 6A0 22 6A0 H12 H12 H 0 1 N N N N N N -43.439 16.524 -6.188 1.660 0.152 -1.228 H12 6A0 23 6A0 H13 H13 H 0 1 N N N N N N -43.015 16.654 -4.447 1.650 1.155 0.243 H13 6A0 24 6A0 H14 H14 H 0 1 N N N N N N -44.977 18.668 -4.924 2.727 -0.688 1.506 H14 6A0 25 6A0 H15 H15 H 0 1 N N N N N N -45.177 17.136 -4.008 2.737 -1.691 0.036 H15 6A0 26 6A0 H16 H16 H 0 1 N N N N N N -46.130 15.256 -5.126 5.265 -1.372 0.913 H16 6A0 27 6A0 H17 H17 H 0 1 N N N N N N -47.939 16.568 -6.847 7.259 -0.428 0.282 H17 6A0 28 6A0 OXT O3 O 0 1 N Y N Y N Y -39.252 22.264 -4.130 -5.068 -1.302 -0.808 O3 6A0 29 6A0 HXT H3 H 0 1 N Y N Y N Y -38.740 23.042 -4.315 -5.903 -1.723 -0.562 H3 6A0 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 6A0 O2 C1 DOUB N N 1 6A0 O1 N1 SING N N 2 6A0 C1 N1 SING N N 3 6A0 C1 C2 SING N N 4 6A0 C4 C3 SING N N 5 6A0 C4 C5 SING N N 6 6A0 C3 C2 SING N N 7 6A0 C5 C6 SING N N 8 6A0 O C DOUB N N 9 6A0 C6 CA SING N N 10 6A0 C CA SING N N 11 6A0 CA N SING N N 12 6A0 N H SING N N 13 6A0 N H2 SING N N 14 6A0 CA HA SING N N 15 6A0 C6 H6 SING N N 16 6A0 C6 H7 SING N N 17 6A0 C5 H8 SING N N 18 6A0 C5 H9 SING N N 19 6A0 C4 H10 SING N N 20 6A0 C4 H11 SING N N 21 6A0 C3 H12 SING N N 22 6A0 C3 H13 SING N N 23 6A0 C2 H14 SING N N 24 6A0 C2 H15 SING N N 25 6A0 N1 H16 SING N N 26 6A0 O1 H17 SING N N 27 6A0 C OXT SING N N 28 6A0 OXT HXT 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 6A0 SMILES ACDLabs 12.01 "NC(C(O)=O)CCCCCC(NO)=O" 6A0 InChI InChI 1.03 "InChI=1S/C8H16N2O4/c9-6(8(12)13)4-2-1-3-5-7(11)10-14/h6,14H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1" 6A0 InChIKey InChI 1.03 RDQUMSJVLRPKKZ-LURJTMIESA-N 6A0 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCCC(=O)NO)C(O)=O" 6A0 SMILES CACTVS 3.385 "N[CH](CCCCCC(=O)NO)C(O)=O" 6A0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CC[C@@H](C(=O)O)N)CCC(=O)NO" 6A0 SMILES "OpenEye OEToolkits" 2.0.4 "C(CCC(C(=O)O)N)CCC(=O)NO" # 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 6A0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-8-(hydroxyamino)-8-oxooctanoic acid" 6A0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-8-(oxidanylamino)-8-oxidanylidene-octanoic 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 6A0 "Create component" 2016-02-24 EBI 6A0 "Initial release" 2016-05-11 RCSB 6A0 "Modify backbone" 2023-11-03 PDBE #