data_RME
#

_chem_comp.id                                   RME
_chem_comp.name                                 "N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H22 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-07-20
_chem_comp.pdbx_modified_date                   2021-02-16
_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                       358.395
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RME
_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       7NJD
_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
RME  CAA  C1   C   0  1  Y  N  N  16.829  64.189  46.816  -0.760  -4.790  -0.004  CAA  RME   1  
RME  CAB  C2   C   0  1  Y  N  N  16.626  64.412  48.158   0.463  -4.133  -0.020  CAB  RME   2  
RME  CAC  C3   C   0  1  Y  N  N  16.978  65.632  48.683   0.490  -2.754  -0.073  CAC  RME   3  
RME  CAE  C4   C   0  1  Y  N  N  17.728  66.412  46.557  -1.815  -2.645  -0.093  CAE  RME   4  
RME  CAF  C5   C   0  1  Y  N  N  17.375  65.179  46.013  -1.916  -4.031  -0.040  CAF  RME   5  
RME  CAH  C6   C   0  1  Y  N  N  18.498  67.665  44.668  -2.880  -0.483  -0.062  CAH  RME   6  
RME  CAJ  C7   C   0  1  Y  N  N  18.320  67.137  42.423  -1.561   1.415  -0.019  CAJ  RME   7  
RME  CAK  C8   C   0  1  Y  N  N  19.103  68.213  42.034  -2.681   2.234   0.070  CAK  RME   8  
RME  CAL  C9   C   0  1  Y  N  N  19.599  69.041  43.020  -3.941   1.658   0.088  CAL  RME   9  
RME  CAM  C10  C   0  1  Y  N  N  19.289  68.756  44.336  -4.040   0.278   0.021  CAM  RME  10  
RME  CAO  C11  C   0  1  N  N  N  16.706  65.499  41.822   0.890   1.131  -0.185  CAO  RME  11  
RME  CAP  C12  C   0  1  N  N  N  16.207  64.747  40.609   2.148   2.001  -0.183  CAP  RME  12  
RME  CAR  C13  C   0  1  N  N  N  15.937  64.973  38.262   4.540   1.953  -0.565  CAR  RME  13  
RME  CAS  C14  C   0  1  N  N  N  15.671  65.934  37.124   5.739   1.022  -0.766  CAS  RME  14  
RME  CAU  C15  C   0  1  N  N  N  14.566  67.418  38.662   4.719  -0.627   0.639  CAU  RME  15  
RME  CAV  C16  C   0  1  N  N  N  14.725  66.417  39.784   3.509   0.287   0.855  CAV  RME  16  
RME  CAW  C17  C   0  1  N  N  N  16.475  62.965  46.280  -0.826  -6.294   0.047  CAW  RME  17  
RME  NAD  N1   N   0  1  Y  N  N  17.523  66.601  47.859  -0.629  -2.056  -0.106  NAD  RME  18  
RME  NAG  N2   N   0  1  N  N  N  18.264  67.488  45.964  -2.970  -1.870  -0.130  NAG  RME  19  
RME  NAI  N3   N   0  1  Y  N  N  18.037  66.892  43.696  -1.690   0.098  -0.082  NAI  RME  20  
RME  NAN  N4   N   0  1  N  N  N  17.843  66.352  41.496  -0.293   1.984  -0.044  NAN  RME  21  
RME  NAQ  N5   N   0  1  N  N  N  15.963  65.687  39.536   3.335   1.146  -0.326  NAQ  RME  22  
RME  NAX  N6   N   1  1  N  N  N  19.352  68.412  40.739  -2.529   3.704   0.141  NAX  RME  23  
RME  OAT  O1   O   0  1  N  N  N  14.502  66.707  37.421   5.874   0.174   0.377  OAT  RME  24  
RME  OAY  O2   O   0  1  N  N  N  20.071  69.376  40.386  -1.612   4.192   0.777  OAY  RME  25  
RME  OAZ  O3   O  -1  1  N  N  N  18.895  67.677  39.920  -3.320   4.427  -0.438  OAZ  RME  26  
RME  HAB  H1   H   0  1  N  N  N  16.199  63.644  48.786   1.385  -4.696   0.008  HAB  RME  27  
RME  HAC  H2   H   0  1  N  N  N  16.830  65.834  49.734   1.440  -2.239  -0.086  HAC  RME  28  
RME  HAF  H3   H   0  1  N  N  N  17.527  64.993  44.960  -2.885  -4.509  -0.030  HAF  RME  29  
RME  HAL  H4   H   0  1  N  N  N  20.215  69.892  42.769  -4.826   2.272   0.157  HAL  RME  30  
RME  HAM  H5   H   0  1  N  N  N  19.669  69.394  45.120  -5.008  -0.201   0.032  HAM  RME  31  
RME  HAP  H6   H   0  1  N  N  N  15.891  66.125  42.214   0.830   0.581  -1.124  HAP  RME  32  
RME  HAO  H7   H   0  1  N  N  N  17.013  64.774  42.590   0.933   0.428   0.646  HAO  RME  33  
RME  HAR  H8   H   0  1  N  N  N  15.273  64.223  40.859   2.106   2.704  -1.015  HAR  RME  34  
RME  HAQ  H9   H   0  1  N  N  N  16.964  64.015  40.292   2.208   2.552   0.755  HAQ  RME  35  
RME  HAT  H10  H   0  1  N  N  N  15.142  64.213  38.288   4.721   2.600   0.293  HAT  RME  36  
RME  HAS  H11  H   0  1  N  N  N  16.908  64.482  38.102   4.398   2.563  -1.458  HAS  RME  37  
RME  HAV  H12  H   0  1  N  N  N  15.511  65.368  36.195   5.581   0.412  -1.656  HAV  RME  38  
RME  HAU  H13  H   0  1  N  N  N  16.534  66.605  37.000   6.644   1.616  -0.888  HAU  RME  39  
RME  HAW  H14  H   0  1  N  N  N  15.426  68.104  38.652   4.886  -1.226   1.535  HAW  RME  40  
RME  HAX  H15  H   0  1  N  N  N  13.640  67.994  38.807   4.531  -1.286  -0.209  HAX  RME  41  
RME  HAY  H16  H   0  1  N  N  N  14.782  66.939  40.750   2.615  -0.320   0.998  HAY  RME  42  
RME  HAZ  H17  H   0  1  N  N  N  13.873  65.722  39.793   3.674   0.907   1.736  HAZ  RME  43  
RME  HA1  H18  H   0  1  N  N  N  17.331  62.277  46.340  -0.847  -6.622   1.086  HA1  RME  44  
RME  HA2  H19  H   0  1  N  N  N  15.629  62.548  46.846  -1.729  -6.635  -0.460  HA2  RME  45  
RME  HA0  H20  H   0  1  N  N  N  16.183  63.096  45.228   0.049  -6.714  -0.449  HA0  RME  46  
RME  HAG  H21  H   0  1  N  N  N  18.517  68.245  46.567  -3.838  -2.297  -0.204  HAG  RME  47  
RME  HAN  H22  H   0  1  N  N  N  18.588  65.752  41.206  -0.191   2.945   0.033  HAN  RME  48  
#   #
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
RME  CAS  OAT  SING  N  N   1  
RME  CAS  CAR  SING  N  N   2  
RME  OAT  CAU  SING  N  N   3  
RME  CAR  NAQ  SING  N  N   4  
RME  CAU  CAV  SING  N  N   5  
RME  NAQ  CAV  SING  N  N   6  
RME  NAQ  CAP  SING  N  N   7  
RME  OAZ  NAX  SING  N  N   8  
RME  OAY  NAX  DOUB  N  N   9  
RME  CAP  CAO  SING  N  N  10  
RME  NAX  CAK  SING  N  N  11  
RME  NAN  CAO  SING  N  N  12  
RME  NAN  CAJ  SING  N  N  13  
RME  CAK  CAJ  DOUB  Y  N  14  
RME  CAK  CAL  SING  Y  N  15  
RME  CAJ  NAI  SING  Y  N  16  
RME  CAL  CAM  DOUB  Y  N  17  
RME  NAI  CAH  DOUB  Y  N  18  
RME  CAM  CAH  SING  Y  N  19  
RME  CAH  NAG  SING  N  N  20  
RME  NAG  CAE  SING  N  N  21  
RME  CAF  CAE  DOUB  Y  N  22  
RME  CAF  CAA  SING  Y  N  23  
RME  CAW  CAA  SING  N  N  24  
RME  CAE  NAD  SING  Y  N  25  
RME  CAA  CAB  DOUB  Y  N  26  
RME  NAD  CAC  DOUB  Y  N  27  
RME  CAB  CAC  SING  Y  N  28  
RME  CAB  HAB  SING  N  N  29  
RME  CAC  HAC  SING  N  N  30  
RME  CAF  HAF  SING  N  N  31  
RME  CAL  HAL  SING  N  N  32  
RME  CAM  HAM  SING  N  N  33  
RME  CAO  HAP  SING  N  N  34  
RME  CAO  HAO  SING  N  N  35  
RME  CAP  HAR  SING  N  N  36  
RME  CAP  HAQ  SING  N  N  37  
RME  CAR  HAT  SING  N  N  38  
RME  CAR  HAS  SING  N  N  39  
RME  CAS  HAV  SING  N  N  40  
RME  CAS  HAU  SING  N  N  41  
RME  CAU  HAW  SING  N  N  42  
RME  CAU  HAX  SING  N  N  43  
RME  CAV  HAY  SING  N  N  44  
RME  CAV  HAZ  SING  N  N  45  
RME  CAW  HA1  SING  N  N  46  
RME  CAW  HA2  SING  N  N  47  
RME  CAW  HA0  SING  N  N  48  
RME  NAG  HAG  SING  N  N  49  
RME  NAN  HAN  SING  N  N  50  
#   #
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
RME  InChI             InChI                 1.03   "InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)"  
RME  InChIKey          InChI                 1.03   OAEWOLLUOVFYIT-UHFFFAOYSA-N  
RME  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1"  
RME  SMILES            CACTVS                3.385  "Cc1ccnc(Nc2ccc(c(NCCN3CCOCC3)n2)[N+]([O-])=O)c1"  
RME  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]"  
RME  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccnc(c1)Nc2ccc(c(n2)NCCN3CCOCC3)[N+](=O)[O-]"  
#
_pdbx_chem_comp_identifier.comp_id          RME
_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       "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RME
_pdbx_chem_comp_synonyms.name        "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#
_pdbx_chem_comp_audit.comp_id          RME
_pdbx_chem_comp_audit.action_type      "Create component"
_pdbx_chem_comp_audit.date             2011-07-20
_pdbx_chem_comp_audit.processing_site  RCSB
##
