data_HMX
#

_chem_comp.id                                   HMX
_chem_comp.name                                 "3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H18 Cl N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        HMA
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-15
_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                       311.771
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HMX
_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       5ZA7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HMX  C1   C1   C   0  1  Y  N  N  -28.079  -16.965  -1.694   0.288  -0.830  -0.356  C1   HMX   1  
HMX  N1   N1   N   0  1  Y  N  N  -27.689  -16.044  -3.820   0.506   1.492   0.020  N1   HMX   2  
HMX  C2   C2   C   0  1  Y  N  N  -27.379  -16.081  -2.499   1.076   0.302  -0.116  C2   HMX   3  
HMX  N2   N2   N   0  1  Y  N  N  -29.015  -17.761  -2.193  -1.020  -0.718  -0.452  N2   HMX   4  
HMX  C3   C3   C   0  1  Y  N  N  -28.630  -16.856  -4.346  -0.813   1.610  -0.070  C3   HMX   5  
HMX  C4   C4   C   0  1  Y  N  N  -29.326  -17.706  -3.503  -1.599   0.474  -0.316  C4   HMX   6  
HMX  C5   C5   C   0  1  N  N  N  -30.376  -18.658  -3.939  -3.067   0.598  -0.418  C5   HMX   7  
HMX  C6   C6   C   0  1  N  N  N  -26.251  -14.913  -0.577   2.827  -0.766   1.051  C6   HMX   8  
HMX  C7   C7   C   0  1  N  N  N  -25.909  -13.446  -0.329   4.124  -1.394   0.827  C7   HMX   9  
HMX  C8   C8   C   0  1  N  N  N  -27.001  -12.511  -0.833   5.261  -0.349   0.780  C8   HMX  10  
HMX  C9   C9   C   0  1  N  N  N  -27.248  -12.604  -2.337   5.234   0.338  -0.558  C9   HMX  11  
HMX  C10  C10  C   0  1  N  N  N  -26.044  -13.053  -3.173   4.385   1.626  -0.558  C10  HMX  12  
HMX  C11  C11  C   0  1  N  N  N  -25.555  -14.483  -2.965   3.069   1.459   0.227  C11  HMX  13  
HMX  C12  C12  C   0  1  N  N  N  -32.046  -20.136  -3.079  -4.835  -0.703   0.295  C12  HMX  14  
HMX  O1   O1   O   0  1  N  N  N  -30.520  -18.866  -5.134  -3.589   1.699  -0.393  O1   HMX  15  
HMX  N5   N3   N   0  1  N  N  N  -31.075  -19.233  -2.942  -3.827  -0.501  -0.538  N5   HMX  16  
HMX  N7   N4   N   0  1  N  N  N  -32.662  -20.594  -1.989  -5.032   0.144   1.346  N7   HMX  17  
HMX  N6   N5   N   0  1  N  N  N  -32.403  -20.585  -4.277  -5.678  -1.758   0.102  N6   HMX  18  
HMX  CL1  CL1  CL  0  0  N  N  N  -27.805  -17.175   0.056   1.038  -2.385  -0.533  CL1  HMX  19  
HMX  N3   N6   N   0  1  N  N  N  -28.888  -16.761  -5.685  -1.411   2.850   0.072  N3   HMX  20  
HMX  N4   N7   N   0  1  N  N  N  -26.405  -15.189  -2.013   2.452   0.179  -0.022  N4   HMX  21  
HMX  H1   H1   H   0  1  N  N  N  -27.193  -15.153  -0.063   2.066  -1.544   1.115  H1   HMX  22  
HMX  H2   H2   H   0  1  N  N  N  -25.443  -15.542  -0.176   2.856  -0.226   1.997  H2   HMX  23  
HMX  H3   H3   H   0  1  N  N  N  -24.970  -13.208  -0.849   4.322  -2.099   1.634  H3   HMX  24  
HMX  H4   H4   H   0  1  N  N  N  -25.779  -13.290   0.752   4.099  -1.934  -0.119  H4   HMX  25  
HMX  H5   H5   H   0  1  N  N  N  -26.711  -11.478  -0.593   5.114   0.386   1.571  H5   HMX  26  
HMX  H6   H6   H   0  1  N  N  N  -27.937  -12.759  -0.312   6.221  -0.847   0.918  H6   HMX  27  
HMX  H7   H7   H   0  1  N  N  N  -27.557  -11.610  -2.693   6.256   0.592  -0.842  H7   HMX  28  
HMX  H8   H8   H   0  1  N  N  N  -28.064  -13.323  -2.503   4.825  -0.350  -1.298  H8   HMX  29  
HMX  H9   H9   H   0  1  N  N  N  -25.207  -12.378  -2.940   4.964   2.432  -0.108  H9   HMX  30  
HMX  H10  H10  H   0  1  N  N  N  -26.317  -12.946  -4.233   4.150   1.895  -1.588  H10  HMX  31  
HMX  H11  H11  H   0  1  N  N  N  -25.574  -15.014  -3.928   3.278   1.550   1.292  H11  HMX  32  
HMX  H12  H12  H   0  1  N  N  N  -24.525  -14.459  -2.580   2.378   2.249  -0.067  H12  HMX  33  
HMX  H14  H14  H   0  1  N  N  N  -32.394  -20.260  -1.085  -4.476   0.933   1.444  H14  HMX  34  
HMX  H15  H15  H   0  1  N  N  N  -33.392  -21.272  -2.075  -5.727  -0.043   1.996  H15  HMX  35  
HMX  H16  H16  H   0  1  N  N  N  -33.132  -21.265  -4.359  -5.539  -2.360  -0.645  H16  HMX  36  
HMX  H17  H17  H   0  1  N  N  N  -28.301  -16.060  -6.089  -0.875   3.621   0.317  H17  HMX  37  
HMX  H18  H18  H   0  1  N  N  N  -28.705  -17.641  -6.123  -2.365   2.948  -0.073  H18  HMX  38  
HMX  H13  H13  H   0  1  N  N  N  -31.943  -20.243  -5.097  -6.417  -1.906   0.713  H13  HMX  39  
#   #
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
HMX  N3   C3   SING  N  N   1  
HMX  O1   C5   DOUB  N  N   2  
HMX  C3   N1   DOUB  Y  N   3  
HMX  C3   C4   SING  Y  N   4  
HMX  N6   C12  SING  N  N   5  
HMX  C5   C4   SING  N  N   6  
HMX  C5   N5   SING  N  N   7  
HMX  N1   C2   SING  Y  N   8  
HMX  C4   N2   DOUB  Y  N   9  
HMX  C10  C11  SING  N  N  10  
HMX  C10  C9   SING  N  N  11  
HMX  C12  N5   DOUB  N  N  12  
HMX  C12  N7   SING  N  N  13  
HMX  C11  N4   SING  N  N  14  
HMX  C2   N4   SING  N  N  15  
HMX  C2   C1   DOUB  Y  N  16  
HMX  C9   C8   SING  N  N  17  
HMX  N2   C1   SING  Y  N  18  
HMX  N4   C6   SING  N  N  19  
HMX  C1   CL1  SING  N  N  20  
HMX  C8   C7   SING  N  N  21  
HMX  C6   C7   SING  N  N  22  
HMX  C6   H1   SING  N  N  23  
HMX  C6   H2   SING  N  N  24  
HMX  C7   H3   SING  N  N  25  
HMX  C7   H4   SING  N  N  26  
HMX  C8   H5   SING  N  N  27  
HMX  C8   H6   SING  N  N  28  
HMX  C9   H7   SING  N  N  29  
HMX  C9   H8   SING  N  N  30  
HMX  C10  H9   SING  N  N  31  
HMX  C10  H10  SING  N  N  32  
HMX  C11  H11  SING  N  N  33  
HMX  C11  H12  SING  N  N  34  
HMX  N7   H14  SING  N  N  35  
HMX  N7   H15  SING  N  N  36  
HMX  N6   H16  SING  N  N  37  
HMX  N3   H17  SING  N  N  38  
HMX  N3   H18  SING  N  N  39  
HMX  N6   H13  SING  N  N  40  
#   #
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
HMX  InChI             InChI                 1.03   "InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)"  
HMX  InChIKey          InChI                 1.03   RQQJJXVETXFINY-UHFFFAOYSA-N  
HMX  SMILES_CANONICAL  CACTVS                3.385  "NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2"  
HMX  SMILES            CACTVS                3.385  "NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2"  
HMX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl"  
HMX  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          HMX
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-azanyl-5-(azepan-1-yl)-~{N}-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HMX  "Create component"  2018-02-15  PDBJ  
HMX  "Initial release"   2018-12-19  RCSB  
HMX  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HMX
_pdbx_chem_comp_synonyms.name        HMA
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
