data_LD8
#

_chem_comp.id                                   LD8
_chem_comp.name                                 "2,4-dimethoxypyrimidine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H8 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-05
_chem_comp.pdbx_modified_date                   2020-01-31
_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                       140.140
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LD8
_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       6SGN
_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
LD8  O01  O1  O  0  1  N  N  N  -35.236  -1.829  5.048  -2.577  -0.091   0.000  O01  LD8   1  
LD8  O02  O2  O  0  1  N  N  N  -31.693  -2.106  2.025   1.926  -1.202   0.000  O02  LD8   2  
LD8  N03  N1  N  0  1  Y  N  N  -33.522  -1.973  3.469  -0.308  -0.618   0.000  N03  LD8   3  
LD8  N04  N2  N  0  1  Y  N  N  -31.160  -1.702  4.375   1.316   1.025  -0.000  N04  LD8   4  
LD8  C05  C1  C  0  1  Y  N  N  -33.927  -1.791  4.774  -1.276   0.290   0.000  C05  LD8   5  
LD8  C06  C2  C  0  1  Y  N  N  -33.030  -1.569  5.908  -0.936   1.642   0.000  C06  LD8   6  
LD8  C07  C3  C  0  1  Y  N  N  -32.124  -1.927  3.321   0.962  -0.250   0.000  C07  LD8   7  
LD8  C08  C4  C  0  1  Y  N  N  -31.656  -1.536  5.647   0.403   1.985  -0.000  C08  LD8   8  
LD8  C09  C5  C  0  1  N  N  N  -35.544  -1.922  6.464  -2.841  -1.496  -0.000  C09  LD8   9  
LD8  C10  C6  C  0  1  N  N  N  -30.352  -2.569  1.818   3.282  -0.752  -0.000  C10  LD8  10  
LD8  H1   H1  H  0  1  N  N  N  -33.414  -1.436  6.909  -1.702   2.404  -0.000  H1   LD8  11  
LD8  H2   H2  H  0  1  N  N  N  -30.968  -1.376  6.464   0.701   3.023  -0.000  H2   LD8  12  
LD8  H3   H3  H  0  1  N  N  N  -36.635  -1.948  6.602  -2.403  -1.948   0.890  H3   LD8  13  
LD8  H4   H4  H  0  1  N  N  N  -35.101  -2.841  6.876  -3.918  -1.663  -0.001  H4   LD8  14  
LD8  H5   H5  H  0  1  N  N  N  -35.129  -1.048  6.987  -2.403  -1.947  -0.890  H5   LD8  15  
LD8  H6   H6  H  0  1  N  N  N  -30.158  -2.662  0.739   3.466  -0.150   0.890  H6   LD8  16  
LD8  H7   H7  H  0  1  N  N  N  -29.644  -1.851  2.257   3.951  -1.614  -0.000  H7   LD8  17  
LD8  H8   H8  H  0  1  N  N  N  -30.225  -3.550  2.299   3.466  -0.150  -0.890  H8   LD8  18  
#   #
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
LD8  C10  O02  SING  N  N   1  
LD8  O02  C07  SING  N  N   2  
LD8  C07  N03  DOUB  Y  N   3  
LD8  C07  N04  SING  Y  N   4  
LD8  N03  C05  SING  Y  N   5  
LD8  N04  C08  DOUB  Y  N   6  
LD8  C05  O01  SING  N  N   7  
LD8  C05  C06  DOUB  Y  N   8  
LD8  O01  C09  SING  N  N   9  
LD8  C08  C06  SING  Y  N  10  
LD8  C06  H1   SING  N  N  11  
LD8  C08  H2   SING  N  N  12  
LD8  C09  H3   SING  N  N  13  
LD8  C09  H4   SING  N  N  14  
LD8  C09  H5   SING  N  N  15  
LD8  C10  H6   SING  N  N  16  
LD8  C10  H7   SING  N  N  17  
LD8  C10  H8   SING  N  N  18  
#   #
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
LD8  InChI             InChI                 1.03   "InChI=1S/C6H8N2O2/c1-9-5-3-4-7-6(8-5)10-2/h3-4H,1-2H3"  
LD8  InChIKey          InChI                 1.03   KEVRHVMWBKFGLO-UHFFFAOYSA-N  
LD8  SMILES_CANONICAL  CACTVS                3.385  "COc1ccnc(OC)n1"  
LD8  SMILES            CACTVS                3.385  "COc1ccnc(OC)n1"  
LD8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccnc(n1)OC"  
LD8  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccnc(n1)OC"  
#
_pdbx_chem_comp_identifier.comp_id          LD8
_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       "2,4-dimethoxypyrimidine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LD8  "Create component"  2019-08-05  PDBE  
LD8  "Initial release"   2020-02-05  RCSB  
##
