data_MXD
# 
_chem_comp.id                                    MXD 
_chem_comp.name                                  "6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MINOXIDIL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        209.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MXD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MXD NAO  NAO  N 0  1 N N N 8.528 -1.504 10.973 -2.896 2.217  -0.177 NAO  MXD 1  
MXD CAE  CAE  C 0  1 Y N N 7.282 -1.135 10.620 -2.042 1.123  -0.149 CAE  MXD 2  
MXD CAF  CAF  C 0  1 Y N N 6.631 -1.698 9.539  -0.675 1.290  -0.349 CAF  MXD 3  
MXD NAC  NAC  N 1  1 Y N N 6.627 -0.164 11.403 -2.519 -0.099 0.076  NAC  MXD 4  
MXD OAN  OAN  O -1 1 N N N 7.267 0.362  12.470 -3.908 -0.281 0.281  OAN  MXD 5  
MXD CAA  CAA  C 0  1 Y N N 5.343 0.265  11.053 -1.712 -1.149 0.099  CAA  MXD 6  
MXD NAM  NAM  N 0  1 N N N 4.778 1.232  11.825 -2.246 -2.407 0.330  NAM  MXD 7  
MXD NAB  NAB  N 0  1 Y N N 4.721 -0.287 9.962  -0.406 -1.027 -0.088 NAB  MXD 8  
MXD CAD  CAD  C 0  1 Y N N 5.344 -1.259 9.220  0.143  0.165  -0.312 CAD  MXD 9  
MXD NAI  NAI  N 0  1 N N N 4.743 -1.843 8.098  1.512  0.283  -0.507 NAI  MXD 10 
MXD CAG  CAG  C 0  1 N N N 3.389 -1.501 7.690  2.070  -1.069 -0.407 CAG  MXD 11 
MXD CAK  CAK  C 0  1 N N N 5.521 -2.798 7.300  2.033  1.056  0.625  CAK  MXD 12 
MXD CAL  CAL  C 0  1 N N N 5.566 -2.312 5.850  3.547  1.223  0.484  CAL  MXD 13 
MXD CAJ  CAJ  C 0  1 N N N 4.148 -2.024 5.352  4.210  -0.157 0.497  CAJ  MXD 14 
MXD CAH  CAH  C 0  1 N N N 3.458 -0.985 6.249  3.587  -1.019 -0.605 CAH  MXD 15 
MXD HAO1 1HAO H 0  0 N N N 8.923 -0.810 11.575 -2.541 3.105  -0.337 HAO1 MXD 16 
MXD HAO2 2HAO H 0  0 N N N 9.094 -1.595 10.154 -3.849 2.092  -0.040 HAO2 MXD 17 
MXD HAF  HAF  H 0  1 N N N 7.110 -2.466 8.950  -0.258 2.270  -0.529 HAF  MXD 18 
MXD HAM1 1HAM H 0  0 N N N 3.871 1.630  11.685 -1.666 -3.184 0.353  HAM1 MXD 19 
MXD HAM2 2HAM H 0  0 N N N 5.415 1.481  12.555 -3.201 -2.510 0.468  HAM2 MXD 20 
MXD HAG1 1HAG H 0  0 N N N 2.967 -0.733 8.355  1.847  -1.482 0.577  HAG1 MXD 21 
MXD HAG2 2HAG H 0  0 N N N 2.742 -2.389 7.744  1.625  -1.703 -1.174 HAG2 MXD 22 
MXD HAK1 1HAK H 0  0 N N N 5.050 -3.791 7.345  1.560  2.038  0.643  HAK1 MXD 23 
MXD HAK2 2HAK H 0  0 N N N 6.544 -2.867 7.699  1.812  0.531  1.555  HAK2 MXD 24 
MXD HAL1 1HAL H 0  0 N N N 6.019 -3.092 5.221  3.927  1.818  1.315  HAL1 MXD 25 
MXD HAL2 2HAL H 0  0 N N N 6.166 -1.392 5.793  3.772  1.726  -0.456 HAL2 MXD 26 
MXD HAJ1 1HAJ H 0  0 N N N 3.567 -2.957 5.379  4.048  -0.631 1.466  HAJ1 MXD 27 
MXD HAJ2 2HAJ H 0  0 N N N 4.200 -1.634 4.325  5.280  -0.051 0.316  HAJ2 MXD 28 
MXD HAH1 1HAH H 0  0 N N N 4.035 -0.049 6.227  3.994  -2.028 -0.553 HAH1 MXD 29 
MXD HAH2 2HAH H 0  0 N N N 2.438 -0.804 5.878  3.812  -0.584 -1.579 HAH2 MXD 30 
# 
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 
MXD NAO CAE  SING N N 1  
MXD NAO HAO1 SING N N 2  
MXD NAO HAO2 SING N N 3  
MXD CAE CAF  DOUB Y N 4  
MXD CAE NAC  SING Y N 5  
MXD CAF CAD  SING Y N 6  
MXD CAF HAF  SING N N 7  
MXD NAC OAN  SING N N 8  
MXD NAC CAA  DOUB Y N 9  
MXD CAA NAM  SING N N 10 
MXD CAA NAB  SING Y N 11 
MXD NAM HAM1 SING N N 12 
MXD NAM HAM2 SING N N 13 
MXD NAB CAD  DOUB Y N 14 
MXD CAD NAI  SING N N 15 
MXD NAI CAG  SING N N 16 
MXD NAI CAK  SING N N 17 
MXD CAG CAH  SING N N 18 
MXD CAG HAG1 SING N N 19 
MXD CAG HAG2 SING N N 20 
MXD CAK CAL  SING N N 21 
MXD CAK HAK1 SING N N 22 
MXD CAK HAK2 SING N N 23 
MXD CAL CAJ  SING N N 24 
MXD CAL HAL1 SING N N 25 
MXD CAL HAL2 SING N N 26 
MXD CAJ CAH  SING N N 27 
MXD CAJ HAJ1 SING N N 28 
MXD CAJ HAJ2 SING N N 29 
MXD CAH HAH1 SING N N 30 
MXD CAH HAH2 SING N N 31 
# 
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 
MXD SMILES           ACDLabs              10.04 [O-][n+]1c(nc(cc1N)N2CCCCC2)N                                                              
MXD InChI            InChI                1.02b InChI=1/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)/f/h11H2 
MXD InChIKey         InChI                1.02b ZFMITUMMTDLWHR-QMLCPYSLCW                                                                  
MXD SMILES_CANONICAL CACTVS               3.341 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2                                                              
MXD SMILES           CACTVS               3.341 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2                                                              
MXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c([n+](c(nc1N2CCCCC2)N)[O-])N                                                            
MXD SMILES           "OpenEye OEToolkits" 1.5.0 c1c([n+](c(nc1N2CCCCC2)N)[O-])N                                                            
# 
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 
MXD "SYSTEMATIC NAME" ACDLabs              10.04 "6-piperidin-1-ylpyrimidine-2,4-diamine 3-oxide"     
MXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-oxido-6-piperidin-1-yl-pyrimidin-3-ium-2,4-diamine 
# 
