data_XLV
#

_chem_comp.id                                   XLV
_chem_comp.name                                 "3,4-dimethyl-1,2-oxazol-5-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-18
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       112.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XLV
_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       5S8K
_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
XLV  N1  N1  N  0  1  Y  N  N  -19.432  12.154  25.823   0.621  -1.429   0.000  N1  XLV   1  
XLV  C4  C1  C  0  1  N  N  N  -18.985  13.383  27.792   2.565   0.166  -0.000  C4  XLV   2  
XLV  C5  C2  C  0  1  Y  N  N  -21.617  11.780  25.731  -1.078  -0.178  -0.000  C5  XLV   3  
XLV  C1  C3  C  0  1  N  N  N  -22.193  12.707  28.169   0.015   2.164  -0.000  C1  XLV   4  
XLV  C2  C4  C  0  1  Y  N  N  -21.386  12.406  26.961   0.005   0.657   0.000  C2  XLV   5  
XLV  C3  C5  C  0  1  Y  N  N  -19.922  12.704  26.873   1.108  -0.219   0.000  C3  XLV   6  
XLV  O1  O1  O  0  1  Y  N  N  -20.504  11.615  25.054  -0.588  -1.428  -0.000  O1  XLV   7  
XLV  N2  N2  N  0  1  N  N  N  -22.673  11.267  25.092  -2.410   0.191   0.000  N2  XLV   8  
XLV  H6  H1  H  0  1  N  N  N  -17.961  13.299  27.400   2.916   0.260   1.027  H6  XLV   9  
XLV  H4  H2  H  0  1  N  N  N  -19.259  14.445  27.877   3.143  -0.601  -0.514  H4  XLV  10  
XLV  H5  H3  H  0  1  N  N  N  -19.037  12.911  28.784   2.688   1.119  -0.514  H5  XLV  11  
XLV  H2  H4  H  0  1  N  N  N  -22.631  13.712  28.077   0.018   2.527  -1.028  H2  XLV  12  
XLV  H1  H5  H  0  1  N  N  N  -22.998  11.964  28.267  -0.872   2.533   0.514  H1  XLV  13  
XLV  H3  H6  H  0  1  N  N  N  -21.548  12.668  29.059   0.908   2.521   0.514  H3  XLV  14  
XLV  H7  H7  H  0  1  N  N  N  -22.376  10.865  24.226  -2.653   1.130   0.001  H7  XLV  15  
XLV  H8  H8  H  0  1  N  N  N  -23.095  10.561  25.660  -3.102  -0.489  -0.000  H8  XLV  16  
#   #
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
XLV  C1  C2  SING  N  N   1  
XLV  C2  C3  SING  Y  N   2  
XLV  C3  C4  SING  N  N   3  
XLV  C3  N1  DOUB  Y  N   4  
XLV  N1  O1  SING  Y  N   5  
XLV  O1  C5  SING  Y  N   6  
XLV  C5  N2  SING  N  N   7  
XLV  C2  C5  DOUB  Y  N   8  
XLV  C4  H6  SING  N  N   9  
XLV  C4  H4  SING  N  N  10  
XLV  C4  H5  SING  N  N  11  
XLV  C1  H2  SING  N  N  12  
XLV  C1  H1  SING  N  N  13  
XLV  C1  H3  SING  N  N  14  
XLV  N2  H7  SING  N  N  15  
XLV  N2  H8  SING  N  N  16  
#   #
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
XLV  SMILES            ACDLabs               12.01  "n1oc(N)c(C)c1C"  
XLV  InChI             InChI                 1.03   "InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3"  
XLV  InChIKey          InChI                 1.03   PYNDWPFZDQONDV-UHFFFAOYSA-N  
XLV  SMILES_CANONICAL  CACTVS                3.385  "Cc1noc(N)c1C"  
XLV  SMILES            CACTVS                3.385  "Cc1noc(N)c1C"  
XLV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(noc1N)C"  
XLV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(noc1N)C"  
#   #
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
XLV  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,4-dimethyl-1,2-oxazol-5-amine"  
XLV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3,4-dimethyl-1,2-oxazol-5-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XLV  "Create component"  2020-12-18  RCSB  
XLV  "Initial release"   2021-01-13  RCSB  
##
