data_3MO
#

_chem_comp.id                                   3MO
_chem_comp.name                                 "3-METHYL-1,3-OXAZOLIDIN-2-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H7 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        3-METHYL-2-OXAZOLIDINONE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-07-21
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       101.104
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3MO
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
3MO  N2   N2   N  0  1  N  N  N  -0.146  33.954  56.281   0.550   0.538   0.001  N2   3MO   1  
3MO  C4   C4   C  0  1  N  N  N   0.144  32.928  54.217  -1.817   0.419   0.000  C4   3MO   2  
3MO  O6   O6   O  0  1  N  N  N   1.584  32.930  57.443   0.923  -1.678  -0.001  O6   3MO   3  
3MO  C1   C1   C  0  1  N  N  N   0.893  33.146  56.449   0.150  -0.740  -0.002  C1   3MO   4  
3MO  O5   O5   O  0  1  N  N  N   1.149  32.523  55.170  -1.179  -0.891   0.003  O5   3MO   5  
3MO  C3   C3   C  0  1  N  N  N  -0.771  33.921  54.947  -0.636   1.409  -0.001  C3   3MO   6  
3MO  C7   C7   C  0  1  N  N  N  -0.714  34.882  57.211   1.942   0.995   0.001  C7   3MO   7  
3MO  H41  1H4  H  0  1  N  N  N  -0.425  32.062  53.847  -2.424   0.550   0.895  H41  3MO   8  
3MO  H42  2H4  H  0  1  N  N  N   0.612  33.406  53.343  -2.423   0.547  -0.897  H42  3MO   9  
3MO  H31  1H3  H  0  1  N  N  N  -0.845  34.905  54.461  -0.656   2.030   0.894  H31  3MO  10  
3MO  H32  2H3  H  0  1  N  N  N  -1.816  33.579  54.983  -0.655   2.027  -0.899  H32  3MO  11  
3MO  H71  1H7  H  0  1  N  N  N  -1.684  35.235  56.831   2.287   1.111   1.029  H71  3MO  12  
3MO  H72  2H7  H  0  1  N  N  N  -0.035  35.738  57.335   2.565   0.262  -0.511  H72  3MO  13  
3MO  H73  3H7  H  0  1  N  N  N  -0.860  34.386  58.182   2.010   1.953  -0.515  H73  3MO  14  
#   #
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
3MO  N2  C1   SING  N  N   1  
3MO  N2  C3   SING  N  N   2  
3MO  N2  C7   SING  N  N   3  
3MO  C4  O5   SING  N  N   4  
3MO  C4  C3   SING  N  N   5  
3MO  C4  H41  SING  N  N   6  
3MO  C4  H42  SING  N  N   7  
3MO  O6  C1   DOUB  N  N   8  
3MO  C1  O5   SING  N  N   9  
3MO  C3  H31  SING  N  N  10  
3MO  C3  H32  SING  N  N  11  
3MO  C7  H71  SING  N  N  12  
3MO  C7  H72  SING  N  N  13  
3MO  C7  H73  SING  N  N  14  
#   #
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
3MO  SMILES            ACDLabs               10.04  O=C1OCCN1C  
3MO  SMILES_CANONICAL  CACTVS                3.341  CN1CCOC1=O  
3MO  SMILES            CACTVS                3.341  CN1CCOC1=O  
3MO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  CN1CCOC1=O  
3MO  SMILES            "OpenEye OEToolkits"  1.5.0  CN1CCOC1=O  
3MO  InChI             InChI                 1.03   "InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3"  
3MO  InChIKey          InChI                 1.03   VWIIJDNADIEEDB-UHFFFAOYSA-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
3MO  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-methyl-1,3-oxazolidin-2-one"  
3MO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-methyl-1,3-oxazolidin-2-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
3MO  "Create component"   2006-07-21  RCSB  
3MO  "Modify descriptor"  2011-06-04  RCSB  
3MO  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     3MO
_pdbx_chem_comp_synonyms.name        3-METHYL-2-OXAZOLIDINONE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
