data_TPM
# 
_chem_comp.id                                    TPM 
_chem_comp.name                                  2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2000-06-16 
_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                        204.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TPM 
_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        1F3D 
_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 
TPM C1   C1   C 0 1 Y N N 17.480 8.614  29.556 4.182  0.200  0.055  C1   TPM 1  
TPM C2   C2   C 0 1 Y N N 18.781 8.749  29.088 3.508  -0.258 1.179  C2   TPM 2  
TPM C3   C3   C 0 1 Y N N 19.730 9.427  29.865 2.172  -0.599 1.090  C3   TPM 3  
TPM C5   C5   C 0 1 Y N N 18.080 9.819  31.549 2.175  -0.029 -1.238 C5   TPM 4  
TPM C6   C6   C 0 1 Y N N 17.130 9.148  30.782 3.510  0.319  -1.155 C6   TPM 5  
TPM C4   C4   C 0 1 Y N N 19.393 9.963  31.107 1.507  -0.484 -0.117 C4   TPM 6  
TPM C7   C7   C 0 1 N N N 20.435 10.625 31.979 0.049  -0.856 -0.210 C7   TPM 7  
TPM N1   N1   N 0 1 N N N 16.543 7.931  28.818 5.533  0.546  0.141  N1   TPM 8  
TPM N2   N2   N 0 1 N N N 20.640 9.976  33.269 -0.774 0.321  0.077  N2   TPM 9  
TPM C8   C8   C 0 1 N N N 20.786 10.762 34.389 -2.141 0.223  0.051  C8   TPM 10 
TPM N3   N3   N 1 1 N N N 21.241 10.136 35.518 -2.652 -0.912 -0.227 N3   TPM 11 
TPM C9   C9   C 0 1 N N N 20.486 12.238 34.387 -2.938 1.458  0.359  C9   TPM 12 
TPM C10  C10  C 0 1 N N N 20.862 12.862 35.733 -4.385 1.272  -0.111 C10  TPM 13 
TPM C11  C11  C 0 1 N N N 20.283 12.064 36.853 -4.879 -0.089 0.396  C11  TPM 14 
TPM C12  C12  C 0 1 N N N 20.776 10.611 36.829 -4.080 -1.187 -0.309 C12  TPM 15 
TPM HC21 1HC2 H 0 0 N N N 19.057 8.322  28.109 4.027  -0.348 2.122  HC21 TPM 16 
TPM HC31 1HC3 H 0 0 N N N 20.761 9.540  29.491 1.647  -0.955 1.964  HC31 TPM 17 
TPM HC51 1HC5 H 0 0 N N N 17.787 10.243 32.523 1.653  0.060  -2.179 HC51 TPM 18 
TPM HC61 1HC6 H 0 0 N N N 16.095 9.038  31.147 4.031  0.675  -2.031 HC61 TPM 19 
TPM HC71 1HC7 H 0 0 N N N 21.401 10.714 31.430 -0.170 -1.217 -1.215 HC71 TPM 20 
TPM HC72 2HC7 H 0 0 N N N 20.195 11.704 32.120 -0.172 -1.640 0.514  HC72 TPM 21 
TPM HN11 1HN1 H 0 0 N N N 15.587 7.831  29.161 6.001  0.466  0.987  HN11 TPM 22 
TPM HN12 2HN1 H 0 0 N N N 16.909 7.000  28.617 6.004  0.862  -0.646 HN12 TPM 23 
TPM HN21 1HN2 H 0 0 N N N 21.441 9.348  33.199 -0.352 1.169  0.285  HN21 TPM 24 
TPM HN31 1HN3 H 0 0 N N N 21.889 9.359  35.389 -2.044 -1.648 -0.397 HN31 TPM 25 
TPM HC91 1HC9 H 0 0 N N N 20.980 12.760 33.535 -2.927 1.644  1.432  HC91 TPM 26 
TPM HC92 2HC9 H 0 0 N N N 19.424 12.445 34.115 -2.495 2.308  -0.160 HC92 TPM 27 
TPM H101 1H10 H 0 0 N N N 21.964 12.988 35.839 -4.428 1.296  -1.200 H101 TPM 28 
TPM H102 2H10 H 0 0 N N N 20.566 13.935 35.790 -5.008 2.066  0.299  H102 TPM 29 
TPM H111 1H11 H 0 0 N N N 20.481 12.544 37.839 -5.939 -0.203 0.169  H111 TPM 30 
TPM H112 2H11 H 0 0 N N N 19.169 12.115 36.855 -4.724 -0.157 1.473  H112 TPM 31 
TPM H121 1H12 H 0 0 N N N 19.988 9.930  37.228 -4.379 -1.232 -1.356 H121 TPM 32 
TPM H122 2H12 H 0 0 N N N 21.570 10.460 37.597 -4.290 -2.145 0.166  H122 TPM 33 
# 
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 
TPM C1  C2   DOUB Y N 1  
TPM C1  C6   SING Y N 2  
TPM C1  N1   SING N N 3  
TPM C2  C3   SING Y N 4  
TPM C2  HC21 SING N N 5  
TPM C3  C4   DOUB Y N 6  
TPM C3  HC31 SING N N 7  
TPM C5  C6   DOUB Y N 8  
TPM C5  C4   SING Y N 9  
TPM C5  HC51 SING N N 10 
TPM C6  HC61 SING N N 11 
TPM C4  C7   SING N N 12 
TPM C7  N2   SING N N 13 
TPM C7  HC71 SING N N 14 
TPM C7  HC72 SING N N 15 
TPM N1  HN11 SING N N 16 
TPM N1  HN12 SING N N 17 
TPM N2  C8   SING N N 18 
TPM N2  HN21 SING N N 19 
TPM C8  N3   DOUB N N 20 
TPM C8  C9   SING N N 21 
TPM N3  C12  SING N N 22 
TPM N3  HN31 SING N N 23 
TPM C9  C10  SING N N 24 
TPM C9  HC91 SING N N 25 
TPM C9  HC92 SING N N 26 
TPM C10 C11  SING N N 27 
TPM C10 H101 SING N N 28 
TPM C10 H102 SING N N 29 
TPM C11 C12  SING N N 30 
TPM C11 H111 SING N N 31 
TPM C11 H112 SING N N 32 
TPM C12 H121 SING N N 33 
TPM C12 H122 SING N N 34 
# 
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 
TPM SMILES           ACDLabs              10.04 c1(ccc(N)cc1)CNC2=[NH+]CCCC2                                                                                       
TPM InChI            InChI                1.02b InChI=1/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1/fC12H18N3/h14-15H/q+1 
TPM InChIKey         InChI                1.02b FWTCHDHYLQERRE-AUMCPMMPCJ                                                                                          
TPM SMILES_CANONICAL CACTVS               3.341 Nc1ccc(CNC2=[NH+]CCCC2)cc1                                                                                         
TPM SMILES           CACTVS               3.341 Nc1ccc(CNC2=[NH+]CCCC2)cc1                                                                                         
TPM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNC2=[NH+]CCCC2)N                                                                                         
TPM SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNC2=[NH+]CCCC2)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 
TPM "SYSTEMATIC NAME" ACDLabs              10.04 6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium             
TPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(4-aminophenyl)methyl]-3,4,5,6-tetrahydropyridin-1-ium-2-amine 
# 
