data_JOD # _chem_comp.id JOD _chem_comp.name "(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _chem_comp.pdbx_modified_date 2018-10-05 _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 183.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOD _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 5QFH _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 JOD C10 C1 C 0 1 N N N -54.803 8.159 -7.896 0.816 -1.873 -0.035 C10 JOD 1 JOD O01 O1 O 0 1 N N N -57.013 9.372 -6.265 -2.135 -1.794 -0.023 O01 JOD 2 JOD C02 C2 C 0 1 N N N -57.133 8.168 -6.763 -1.379 -0.581 -0.019 C02 JOD 3 JOD C03 C3 C 0 1 N N N -57.942 7.282 -5.843 -2.109 0.546 -0.770 C03 JOD 4 JOD C04 C4 C 0 1 N N N -58.137 5.899 -6.439 -1.140 1.700 -1.048 C04 JOD 5 JOD C05 C5 C 0 1 N N N -57.442 5.768 -7.783 -0.019 1.677 0.015 C05 JOD 6 JOD C06 C6 C 0 1 N N N -58.142 6.737 -8.669 -0.741 1.415 1.363 C06 JOD 7 JOD C07 C7 C 0 1 N N N -57.840 8.177 -8.161 -1.107 -0.087 1.414 C07 JOD 8 JOD N08 N1 N 0 1 N N N -56.063 6.295 -7.700 0.743 0.441 -0.235 N08 JOD 9 JOD C09 C8 C 0 1 N N S -55.814 7.462 -6.948 -0.010 -0.762 -0.709 C09 JOD 10 JOD O11 O2 O 0 1 N N N -54.303 7.174 -8.783 2.145 -1.255 0.051 O11 JOD 11 JOD C12 C9 C 0 1 N N N -54.946 6.007 -8.508 2.002 0.084 -0.067 C12 JOD 12 JOD O13 O3 O 0 1 N N N -54.556 4.984 -9.000 2.928 0.869 -0.023 O13 JOD 13 JOD H102 H1 H 0 0 N N N -53.978 8.592 -7.312 0.427 -2.100 0.958 H102 JOD 14 JOD H101 H2 H 0 0 N N N -55.308 8.955 -8.464 0.842 -2.770 -0.655 H101 JOD 15 JOD H011 H3 H 0 0 N N N -56.581 9.324 -5.420 -3.004 -1.717 0.393 H011 JOD 16 JOD H032 H4 H 0 0 N N N -57.415 7.187 -4.882 -2.495 0.161 -1.715 H032 JOD 17 JOD H031 H5 H 0 0 N N N -58.927 7.743 -5.677 -2.938 0.909 -0.162 H031 JOD 18 JOD H042 H6 H 0 0 N N N -59.213 5.717 -6.574 -0.706 1.581 -2.041 H042 JOD 19 JOD H041 H7 H 0 0 N N N -57.722 5.150 -5.748 -1.677 2.648 -0.996 H041 JOD 20 JOD H051 H8 H 0 0 N N N -57.481 4.739 -8.170 0.600 2.574 0.007 H051 JOD 21 JOD H062 H9 H 0 0 N N N -59.226 6.552 -8.638 -0.074 1.662 2.189 H062 JOD 22 JOD H061 H10 H 0 0 N N N -57.780 6.624 -9.702 -1.646 2.019 1.424 H061 JOD 23 JOD H071 H11 H 0 0 N N N -57.185 8.680 -8.887 -2.001 -0.222 2.023 H071 JOD 24 JOD H072 H12 H 0 0 N N N -58.787 8.730 -8.077 -0.281 -0.648 1.852 H072 JOD 25 JOD H091 H13 H 0 0 N N N -55.343 7.246 -5.978 -0.064 -0.855 -1.794 H091 JOD 26 # 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 JOD O13 C12 DOUB N N 1 JOD O11 C12 SING N N 2 JOD O11 C10 SING N N 3 JOD C06 C07 SING N N 4 JOD C06 C05 SING N N 5 JOD C12 N08 SING N N 6 JOD C07 C02 SING N N 7 JOD C10 C09 SING N N 8 JOD C05 N08 SING N N 9 JOD C05 C04 SING N N 10 JOD N08 C09 SING N N 11 JOD C09 C02 SING N N 12 JOD C02 O01 SING N N 13 JOD C02 C03 SING N N 14 JOD C04 C03 SING N N 15 JOD C10 H102 SING N N 16 JOD C10 H101 SING N N 17 JOD O01 H011 SING N N 18 JOD C03 H032 SING N N 19 JOD C03 H031 SING N N 20 JOD C04 H042 SING N N 21 JOD C04 H041 SING N N 22 JOD C05 H051 SING N N 23 JOD C06 H062 SING N N 24 JOD C06 H061 SING N N 25 JOD C07 H071 SING N N 26 JOD C07 H072 SING N N 27 JOD C09 H091 SING N N 28 # 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 JOD SMILES ACDLabs 12.01 "C2C1C3(O)CCC(N1C(O2)=O)CC3" JOD InChI InChI 1.03 "InChI=1S/C9H13NO3/c11-8-10-6-1-3-9(12,4-2-6)7(10)5-13-8/h6-7,12H,1-5H2/t6-,7-,9-/m0/s1" JOD InChIKey InChI 1.03 MSUGLWGWBLRILS-ZKWXMUAHSA-N JOD SMILES_CANONICAL CACTVS 3.385 "OC12CCC(CC1)N3[C@H]2COC3=O" JOD SMILES CACTVS 3.385 "OC12CCC(CC1)N3[CH]2COC3=O" JOD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC2(CCC1N3[C@H]2COC3=O)O" JOD SMILES "OpenEye OEToolkits" 2.0.6 "C1CC2(CCC1N3C2COC3=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 JOD "SYSTEMATIC NAME" ACDLabs 12.01 "(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one" JOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{S})-7-oxidanyl-4-oxa-2-azatricyclo[5.2.2.0^{2,6}]undecan-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JOD "Create component" 2018-09-12 RCSB JOD "Initial release" 2018-10-10 RCSB #