data_N8W # _chem_comp.id N8W _chem_comp.name "~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-15 _chem_comp.pdbx_modified_date 2020-04-03 _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 230.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N8W _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 6TGG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N8W C1 C1 C 0 1 N N N 20.224 13.409 2.318 -0.168 0.893 0.789 C1 N8W 1 N8W C2 C2 C 0 1 N N S 19.763 14.866 2.515 -0.971 -0.218 0.097 C2 N8W 2 N8W N2 N1 N 0 1 N N N 19.115 15.027 3.857 -2.378 -0.123 0.495 N2 N8W 3 N8W C3 C3 C 0 1 N N R 18.816 15.293 1.343 -0.419 -1.585 0.503 C3 N8W 4 N8W O3 O1 O 0 1 N N N 18.563 16.692 1.443 -1.210 -2.612 -0.098 O3 N8W 5 N8W C4 C4 C 0 1 N N S 19.423 15.016 -0.064 1.035 -1.732 0.045 C4 N8W 6 N8W O4 O2 O 0 1 N N N 20.499 15.964 -0.271 1.114 -1.534 -1.369 O4 N8W 7 N8W C5 C5 C 0 1 N N R 19.983 13.566 -0.238 1.886 -0.680 0.762 C5 N8W 8 N8W C6 C6 C 0 1 N N N 21.019 13.505 -1.397 3.259 -0.542 0.085 C6 N8W 9 N8W C7 C7 C 0 1 N N N 19.754 14.710 5.013 -3.209 0.710 -0.162 C7 N8W 10 N8W O7 O3 O 0 1 N N N 20.885 14.238 5.075 -2.793 1.381 -1.082 O7 N8W 11 N8W C8 C8 C 0 1 N N N 18.990 14.957 6.312 -4.656 0.808 0.248 C8 N8W 12 N8W N1 N2 N 0 1 N N N 20.769 13.184 0.946 1.254 0.636 0.525 N1 N8W 13 N8W C29 C9 C 0 1 N N N 21.969 12.738 0.543 2.164 1.463 0.007 C29 N8W 14 N8W O32 O4 O 0 1 N N N 22.871 12.382 1.314 1.965 2.651 -0.159 O32 N8W 15 N8W O27 O5 O 0 1 N N N 22.030 12.665 -0.824 3.317 0.860 -0.312 O27 N8W 16 N8W H1 H1 H 0 1 N N N 19.366 12.739 2.475 -0.451 1.863 0.382 H1 N8W 17 N8W H2 H2 H 0 1 N N N 21.008 13.180 3.055 -0.356 0.872 1.863 H2 N8W 18 N8W H3 H3 H 0 1 N N N 20.653 15.512 2.477 -0.892 -0.103 -0.984 H3 N8W 19 N8W H4 H4 H 0 1 N N N 18.180 15.380 3.903 -2.711 -0.660 1.231 H4 N8W 20 N8W H5 H5 H 0 1 N N N 17.876 14.729 1.434 -0.464 -1.683 1.588 H5 N8W 21 N8W H6 H6 H 0 1 N N N 18.191 16.887 2.295 -0.919 -3.509 0.116 H6 N8W 22 N8W H7 H7 H 0 1 N N N 18.637 15.175 -0.817 1.398 -2.728 0.295 H7 N8W 23 N8W H8 H8 H 0 1 N N N 20.167 16.848 -0.167 0.589 -2.162 -1.883 H8 N8W 24 N8W H9 H9 H 0 1 N N N 19.160 12.860 -0.423 1.972 -0.896 1.827 H9 N8W 25 N8W H10 H10 H 0 1 N N N 21.413 14.503 -1.638 4.057 -0.774 0.789 H10 N8W 26 N8W H11 H11 H 0 1 N N N 20.585 13.054 -2.302 3.320 -1.189 -0.790 H11 N8W 27 N8W H12 H12 H 0 1 N N N 19.612 14.654 7.167 -4.843 0.137 1.086 H12 N8W 28 N8W H13 H13 H 0 1 N N N 18.747 16.027 6.397 -4.881 1.832 0.546 H13 N8W 29 N8W H14 H14 H 0 1 N N N 18.060 14.369 6.308 -5.292 0.527 -0.592 H14 N8W 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 N8W C6 O27 SING N N 1 N8W C6 C5 SING N N 2 N8W O27 C29 SING N N 3 N8W O4 C4 SING N N 4 N8W C5 C4 SING N N 5 N8W C5 N1 SING N N 6 N8W C4 C3 SING N N 7 N8W C29 N1 SING N N 8 N8W C29 O32 DOUB N N 9 N8W N1 C1 SING N N 10 N8W C3 O3 SING N N 11 N8W C3 C2 SING N N 12 N8W C1 C2 SING N N 13 N8W C2 N2 SING N N 14 N8W N2 C7 SING N N 15 N8W C7 O7 DOUB N N 16 N8W C7 C8 SING N N 17 N8W C1 H1 SING N N 18 N8W C1 H2 SING N N 19 N8W C2 H3 SING N N 20 N8W N2 H4 SING N N 21 N8W C3 H5 SING N N 22 N8W O3 H6 SING N N 23 N8W C4 H7 SING N N 24 N8W O4 H8 SING N N 25 N8W C5 H9 SING N N 26 N8W C6 H10 SING N N 27 N8W C6 H11 SING N N 28 N8W C8 H12 SING N N 29 N8W C8 H13 SING N N 30 N8W C8 H14 SING N N 31 # # 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 N8W InChI InChI 1.03 "InChI=1S/C9H14N2O5/c1-4(12)10-5-2-11-6(3-16-9(11)15)8(14)7(5)13/h5-8,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1" N8W InChIKey InChI 1.03 MKTHKMZBVDELIA-OSMVPFSASA-N N8W SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@H](O)[C@@H]1O" N8W SMILES CACTVS 3.385 "CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O" N8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@@H]([C@@H]1O)O" N8W SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1CN2C(COC2=O)C(C1O)O" # _pdbx_chem_comp_identifier.comp_id N8W _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 "~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N8W "Create component" 2019-11-15 PDBE N8W "Initial release" 2020-04-08 RCSB ##