data_285 # _chem_comp.id 285 _chem_comp.name "(2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 115.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 285 _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 2rc1 _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 285 N1 N1 N 0 1 N N N -16.425 -2.020 -3.821 0.530 -1.170 0.269 N1 285 1 285 C2 C2 C 0 1 N N R -16.319 -1.550 -2.634 -0.874 -0.677 0.347 C2 285 2 285 C2M C2M C 0 1 N N N -15.153 -0.713 -2.161 -1.827 -1.637 -0.368 C2M 285 3 285 C3 C3 C 0 1 N N R -17.512 -1.992 -1.801 -0.799 0.675 -0.395 C3 285 4 285 C3M C3M C 0 1 N N N -17.946 -0.999 -0.754 -1.670 1.714 0.315 C3M 285 5 285 O4 O4 O 0 1 N N N -18.535 -2.291 -2.795 0.579 1.075 -0.356 O4 285 6 285 C5 C5 C 0 1 N N R -17.825 -2.405 -4.069 1.314 0.087 0.385 C5 285 7 285 C5M C5M C 0 1 N N N -17.933 -3.792 -4.710 2.706 -0.101 -0.221 C5M 285 8 285 H1 H1 H 0 1 N N N -16.148 -1.323 -4.482 0.736 -1.797 1.032 H1 285 9 285 H2 H2 H 0 1 N N N -15.643 -0.817 -2.169 -1.176 -0.535 1.385 H2 285 10 285 H2M1 H2M1 H 0 0 N N N -14.480 -0.510 -3.007 -1.792 -2.612 0.117 H2M1 285 11 285 H2M2 H2M2 H 0 0 N N N -15.526 0.238 -1.753 -2.842 -1.243 -0.320 H2M2 285 12 285 H2M3 H2M3 H 0 0 N N N -14.604 -1.258 -1.379 -1.526 -1.738 -1.411 H2M3 285 13 285 H3 H3 H 0 1 N N N -17.271 -2.864 -1.175 -1.127 0.555 -1.428 H3 285 14 285 H3M1 H3M1 H 0 0 N N N -18.052 -1.509 0.215 -1.315 1.847 1.337 H3M1 285 15 285 H3M2 H3M2 H 0 0 N N N -17.191 -0.203 -0.669 -1.610 2.664 -0.217 H3M2 285 16 285 H3M3 H3M3 H 0 0 N N N -18.912 -0.559 -1.044 -2.704 1.372 0.331 H3M3 285 17 285 H5 H5 H 0 1 N N N -18.293 -1.734 -4.805 1.395 0.384 1.431 H5 285 18 285 H5M1 H5M1 H 0 0 N N N -17.959 -3.689 -5.805 2.611 -0.366 -1.275 H5M1 285 19 285 H5M2 H5M2 H 0 0 N N N -17.063 -4.399 -4.419 3.270 0.827 -0.130 H5M2 285 20 285 H5M3 H5M3 H 0 0 N N N -18.855 -4.284 -4.366 3.228 -0.898 0.308 H5M3 285 21 # 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 285 N1 C2 SING N N 1 285 N1 C5 SING N N 2 285 C2 C2M SING N N 3 285 C2 C3 SING N N 4 285 C3 C3M SING N N 5 285 C3 O4 SING N N 6 285 O4 C5 SING N N 7 285 C5 C5M SING N N 8 285 N1 H1 SING N N 9 285 C2 H2 SING N N 10 285 C2M H2M1 SING N N 11 285 C2M H2M2 SING N N 12 285 C2M H2M3 SING N N 13 285 C3 H3 SING N N 14 285 C3M H3M1 SING N N 15 285 C3M H3M2 SING N N 16 285 C3M H3M3 SING N N 17 285 C5 H5 SING N N 18 285 C5M H5M1 SING N N 19 285 C5M H5M2 SING N N 20 285 C5M H5M3 SING N N 21 # 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 285 SMILES ACDLabs 10.04 "O1C(C)C(NC1C)C" 285 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1N[C@H](C)[C@@H](C)O1" 285 SMILES CACTVS 3.341 "C[CH]1N[CH](C)[CH](C)O1" 285 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1[C@H](O[C@@H](N1)C)C" 285 SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(OC(N1)C)C" 285 InChI InChI 1.03 "InChI=1S/C6H13NO/c1-4-5(2)8-6(3)7-4/h4-7H,1-3H3/t4-,5-,6-/m1/s1" 285 InChIKey InChI 1.03 KGOJHIRKYWXNFA-HSUXUTPPSA-N # 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 285 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine" 285 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,5R)-2,4,5-trimethyl-1,3-oxazolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 285 "Create component" 2007-10-24 RCSB 285 "Modify descriptor" 2011-06-04 RCSB #