data_P12
#

_chem_comp.id                                   P12
_chem_comp.name                                 "4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H29 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "RBT205 INHIBITOR"
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2003-12-19
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       323.434
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P12
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "OpenEye/OEToolkits V1.4.2"
_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                 EBI
#   #
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
P12  C5    C5    C  0  1  Y  N  N   -9.912   1.317  -1.727  -5.376   -5.721  -0.328  C5    P12   1  
P12  C4    C4    C  0  1  Y  N  N  -11.137   1.889  -1.294  -5.072   -5.757  -1.689  C4    P12   2  
P12  C3    C3    C  0  1  Y  N  N  -11.696   1.511  -0.043  -3.742   -5.756  -2.108  C3    P12   3  
P12  C2    C2    C  0  1  Y  N  N  -11.029   0.558   0.776  -2.721   -5.719  -1.163  C2    P12   4  
P12  C1    C1    C  0  1  Y  N  N   -9.803  -0.014   0.339  -3.017   -5.683   0.196  C1    P12   5  
P12  C6    C6    C  0  1  Y  N  N   -9.246   0.365  -0.911  -4.348   -5.684   0.615  C6    P12   6  
P12  OA    OA    O  0  1  N  N  N   -9.131  -0.976   1.157  -2.026   -5.646   1.130  OA    P12   7  
P12  CB    CB    C  0  1  N  N  N   -7.927  -0.411   1.691  -2.315   -4.978   2.356  CB    P12   8  
P12  CG    CG    C  0  1  N  N  N   -7.000  -1.542   2.139  -1.024   -4.406   2.923  CG    P12   9  
P12  CD    CD    C  0  1  N  N  N   -5.969  -1.009   3.139  -0.010   -5.502   3.204  CD    P12  10  
P12  NE    NE    N  1  1  N  N  N   -4.690  -0.752   2.440   1.241   -4.889   3.710  NE    P12  11  
P12  CG1   CG1   C  0  1  N  N  N  -13.687   1.405   2.637  -0.946   -8.083  -0.912  CG1   P12  12  
P12  CD1   CD1   C  0  1  N  N  N  -13.319   1.573   4.121  -0.079   -8.966  -0.027  CD1   P12  13  
P12  NE1   NE1   N  0  1  N  N  N  -12.805   0.302   4.721   1.329   -8.838  -0.379  NE1   P12  14  
P12  CD2   CD2   C  0  1  N  N  N  -13.304  -1.032   4.263   1.868   -7.486  -0.417  CD2   P12  15  
P12  CG2   CG2   C  0  1  N  N  N  -13.705  -1.020   2.778   1.023   -6.586  -1.306  CG2   P12  16  
P12  NB    NB    N  1  1  N  N  N  -13.129   0.150   2.064  -0.421   -6.664  -0.859  NB    P12  17  
P12  CA    CA    C  0  1  N  N  N  -11.631   0.138   2.137  -1.296   -5.717  -1.631  CA    P12  18  
P12  CZ    CZ    C  0  1  N  N  N  -12.035   0.370   5.897   2.113   -9.925  -0.587  CZ    P12  19  
P12  NH1   NH1   N  0  1  N  N  N  -11.603   1.570   6.379   1.857  -11.080   0.071  NH1   P12  20  
P12  NH2   NH2   N  0  1  N  N  N  -11.591  -0.767   6.505   3.153   -9.853  -1.451  NH2   P12  21  
P12  OA1   OA1   O  0  1  N  N  N  -11.810   2.846  -2.117  -6.075   -5.794  -2.609  OA1   P12  22  
P12  CB1   CB1   C  0  1  N  N  N  -11.699   4.144  -1.528  -7.413   -5.793  -2.111  CB1   P12  23  
P12  H5    H5    H  0  1  N  N  N   -9.489   1.604  -2.678  -6.410   -5.722   0.004  H5    P12  24  
P12  H3    H3    H  0  1  N  N  N  -12.628   1.945   0.282  -3.509   -5.785  -3.169  H3    P12  25  
P12  H6    H6    H  0  1  N  N  N   -8.315  -0.072  -1.242  -4.591   -5.656   1.673  H6    P12  26  
P12  HB1   1HB   H  0  1  N  N  N   -7.431   0.181   0.934  -3.040   -4.182   2.157  HB1   P12  27  
P12  HB2   2HB   H  0  1  N  N  N   -8.169   0.215   2.537  -2.760   -5.699   3.049  HB2   P12  28  
P12  HG1   1HG   H  0  1  N  N  N   -7.586  -2.317   2.605  -0.611   -3.673   2.218  HG1   P12  29  
P12  HG2   2HG   H  0  1  N  N  N   -6.489  -1.948   1.279  -1.246   -3.845   3.839  HG2   P12  30  
P12  HD1   1HD   H  0  1  N  N  N   -5.811  -1.740   3.921   0.253   -6.060   2.300  HD1   P12  31  
P12  HD2   2HD   H  0  1  N  N  N   -6.331  -0.090   3.576  -0.359   -6.195   3.976  HD2   P12  32  
P12  HE1   1HE   H  0  1  N  N  N   -4.102  -0.133   3.016   1.549   -5.342   4.577  HE1   P12  33  
P12  HE2   2HE   H  0  1  N  N  N   -4.200  -1.644   2.283   1.108   -3.891   3.906  HE2   P12  34  
P12  HE3   3HE   H  0  1  N  N  N   -4.879  -0.300   1.534   1.998   -4.976   3.022  HE3   P12  35  
P12  HG11  1HG1  H  0  0  N  N  N  -14.763   1.386   2.542  -0.917   -8.401  -1.961  HG11  P12  36  
P12  HG12  2HG1  H  0  0  N  N  N  -13.302   2.248   2.085  -1.981   -8.064  -0.559  HG12  P12  37  
P12  HD11  1HD1  H  0  0  N  N  N  -12.559   2.333   4.197  -0.210   -8.690   1.027  HD11  P12  38  
P12  HD12  2HD1  H  0  0  N  N  N  -14.194   1.893   4.667  -0.409  -10.007  -0.126  HD12  P12  39  
P12  HD21  1HD2  H  0  0  N  N  N  -12.526  -1.764   4.398   2.899   -7.492  -0.790  HD21  P12  40  
P12  HD22  2HD2  H  0  0  N  N  N  -14.160  -1.312   4.858   1.901   -7.086   0.604  HD22  P12  41  
P12  HG21  1HG2  H  0  0  N  N  N  -14.781  -0.985   2.702   1.337   -5.540  -1.223  HG21  P12  42  
P12  HG22  2HG2  H  0  0  N  N  N  -13.347  -1.927   2.311   1.055   -6.900  -2.355  HG22  P12  43  
P12  HB    HB    H  0  1  N  N  N  -13.410   0.092   1.076  -0.459   -6.356   0.122  HB    P12  44  
P12  HA1   1HA   H  0  1  N  N  N  -11.291  -0.860   2.382  -1.224   -6.010  -2.684  HA1   P12  45  
P12  HA2   2HA   H  0  1  N  N  N  -11.297   0.824   2.901  -0.848   -4.722  -1.530  HA2   P12  46  
P12  HH11  1HH1  H  0  0  N  N  N  -11.066   1.598   7.199   2.429  -11.906  -0.068  HH11  P12  47  
P12  HH21  1HH2  H  0  0  N  N  N  -11.054  -0.703   7.322   3.754  -10.652  -1.623  HH21  P12  48  
P12  HH22  2HH2  H  0  0  N  N  N  -11.805  -1.644   6.135   3.363   -9.000  -1.957  HH22  P12  49  
P12  HB11  1HB1  H  0  0  N  N  N  -12.072   4.113  -0.515  -7.492   -6.492  -1.275  HB11  P12  50  
P12  HB12  2HB1  H  0  0  N  N  N  -10.663   4.448  -1.520  -8.099   -6.085  -2.910  HB12  P12  51  
P12  HB3   3HB   H  0  1  N  N  N  -12.278   4.851  -2.103  -7.663   -4.787  -1.767  HB3   P12  52  
#   #
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
P12  C5   C4    DOUB  Y  N   1  
P12  C5   C6    SING  Y  N   2  
P12  C5   H5    SING  N  N   3  
P12  C4   C3    SING  Y  N   4  
P12  C4   OA1   SING  N  N   5  
P12  C3   C2    DOUB  Y  N   6  
P12  C3   H3    SING  N  N   7  
P12  C2   C1    SING  Y  N   8  
P12  C2   CA    SING  N  N   9  
P12  C1   C6    DOUB  Y  N  10  
P12  C1   OA    SING  N  N  11  
P12  C6   H6    SING  N  N  12  
P12  OA   CB    SING  N  N  13  
P12  CB   CG    SING  N  N  14  
P12  CB   HB1   SING  N  N  15  
P12  CB   HB2   SING  N  N  16  
P12  CG   CD    SING  N  N  17  
P12  CG   HG1   SING  N  N  18  
P12  CG   HG2   SING  N  N  19  
P12  CD   NE    SING  N  N  20  
P12  CD   HD1   SING  N  N  21  
P12  CD   HD2   SING  N  N  22  
P12  NE   HE1   SING  N  N  23  
P12  NE   HE2   SING  N  N  24  
P12  NE   HE3   SING  N  N  25  
P12  CG1  CD1   SING  N  N  26  
P12  CG1  NB    SING  N  N  27  
P12  CG1  HG11  SING  N  N  28  
P12  CG1  HG12  SING  N  N  29  
P12  CD1  NE1   SING  N  N  30  
P12  CD1  HD11  SING  N  N  31  
P12  CD1  HD12  SING  N  N  32  
P12  NE1  CD2   SING  N  N  33  
P12  NE1  CZ    SING  N  N  34  
P12  CD2  CG2   SING  N  N  35  
P12  CD2  HD21  SING  N  N  36  
P12  CD2  HD22  SING  N  N  37  
P12  CG2  NB    SING  N  N  38  
P12  CG2  HG21  SING  N  N  39  
P12  CG2  HG22  SING  N  N  40  
P12  NB   CA    SING  N  N  41  
P12  NB   HB    SING  N  N  42  
P12  CA   HA1   SING  N  N  43  
P12  CA   HA2   SING  N  N  44  
P12  CZ   NH1   DOUB  N  E  45  
P12  CZ   NH2   SING  N  N  46  
P12  NH1  HH11  SING  N  N  47  
P12  NH2  HH21  SING  N  N  48  
P12  NH2  HH22  SING  N  N  49  
P12  OA1  CB1   SING  N  N  50  
P12  CB1  HB11  SING  N  N  51  
P12  CB1  HB12  SING  N  N  52  
P12  CB1  HB3   SING  N  N  53  
#   #
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
P12  SMILES            ACDLabs               10.04  "[N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH3+])CC2"  
P12  SMILES_CANONICAL  CACTVS                3.341  "COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1"  
P12  SMILES            CACTVS                3.341  "COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1"  
P12  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "[H]/N=C(\N)/N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC"  
P12  SMILES            "OpenEye OEToolkits"  1.5.0  "[H]N=C(N)N1CC[NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC"  
P12  InChI             InChI                 1.03   "InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2"  
P12  InChIKey          InChI                 1.03   XWWAFELYNPUCDX-UHFFFAOYSA-P  
#   #
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
P12  "SYSTEMATIC NAME"  ACDLabs               10.04  "1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium"  
P12  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-[2-[(4-carbamimidoylpiperazin-1-ium-1-yl)methyl]-4-methoxy-phenoxy]propylazanium"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P12  "Create component"   2003-12-19  EBI   
P12  "Modify descriptor"  2011-06-04  RCSB  
P12  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     P12
_pdbx_chem_comp_synonyms.name        "RBT205 INHIBITOR"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
