data_NMJ
#

_chem_comp.id                                   NMJ
_chem_comp.name                                 "6-chloropyrazine-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H3 Cl N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-20
_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                       158.543
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NMJ
_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       6P02
_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
NMJ  C01   C1   C   0  1  Y  N  N  46.499  -46.750  0.534   0.827   1.588  -0.002  C01   NMJ   1  
NMJ  C02   C2   C   0  1  Y  N  N  47.539  -45.845  0.709   0.928   0.198  -0.000  C02   NMJ   2  
NMJ  N03   N1   N   0  1  Y  N  N  47.468  -44.519  0.702  -0.176  -0.546   0.000  N03   NMJ   3  
NMJ  C04   C3   C   0  1  Y  N  N  46.236  -44.098  0.528  -1.360   0.035  -0.000  C04   NMJ   4  
NMJ  C05   C4   C   0  1  Y  N  N  45.169  -44.963  0.352  -1.456   1.421  -0.002  C05   NMJ   5  
NMJ  N06   N2   N   0  1  Y  N  N  45.301  -46.281  0.364  -0.363   2.162   0.003  N06   NMJ   6  
NMJ  CL07  CL1  CL  0  0  N  N  N  45.945  -42.380  0.490  -2.800  -0.934  -0.000  CL07  NMJ   7  
NMJ  C08   C5   C   0  1  N  N  N  48.891  -46.364  0.858   2.259  -0.450  -0.000  C08   NMJ   8  
NMJ  O09   O1   O   0  1  N  N  N  49.151  -47.540  0.464   3.265   0.230  -0.001  O09   NMJ   9  
NMJ  O10   O2   O   0  1  N  N  N  49.700  -45.507  1.213   2.354  -1.793   0.001  O10   NMJ  10  
NMJ  H1    H1   H   0  1  N  N  N  46.683  -47.814  0.539   1.720   2.195  -0.002  H1    NMJ  11  
NMJ  H2    H2   H   0  1  N  N  N  44.185  -44.544  0.198  -2.427   1.894   0.002  H2    NMJ  12  
NMJ  H3    H3   H   0  1  N  N  N  50.581  -45.857  1.150   3.245  -2.170   0.001  H3    NMJ  13  
#   #
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
NMJ  C05   N06  DOUB  Y  N   1  
NMJ  C05   C04  SING  Y  N   2  
NMJ  N06   C01  SING  Y  N   3  
NMJ  O09   C08  DOUB  N  N   4  
NMJ  CL07  C04  SING  N  N   5  
NMJ  C04   N03  DOUB  Y  N   6  
NMJ  C01   C02  DOUB  Y  N   7  
NMJ  N03   C02  SING  Y  N   8  
NMJ  C02   C08  SING  N  N   9  
NMJ  C08   O10  SING  N  N  10  
NMJ  C01   H1   SING  N  N  11  
NMJ  C05   H2   SING  N  N  12  
NMJ  O10   H3   SING  N  N  13  
#   #
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
NMJ  SMILES            ACDLabs               12.01  "c1c(C(O)=O)nc(cn1)Cl"  
NMJ  InChI             InChI                 1.03   "InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)"  
NMJ  InChIKey          InChI                 1.03   KGGYMBKTQCLOTE-UHFFFAOYSA-N  
NMJ  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cncc(Cl)n1"  
NMJ  SMILES            CACTVS                3.385  "OC(=O)c1cncc(Cl)n1"  
NMJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(nc(cn1)Cl)C(=O)O"  
NMJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(nc(cn1)Cl)C(=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
NMJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-chloropyrazine-2-carboxylic acid"  
NMJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "6-chloranylpyrazine-2-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NMJ  "Create component"  2019-05-20  RCSB  
NMJ  "Initial release"   2020-02-05  RCSB  
##
