data_DP4
# 
_chem_comp.id                                    DP4 
_chem_comp.name                                  TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N O Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TRANS-2-(DIMETHYLPHENYLSILANYL)-PIPERIDINE-1-OXIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-17 
_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                        249.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DP4 
_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        1ND0 
_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 
DP4 C1   C1   C  0  1 Y N N 37.065 46.048 22.497 0.289  5.644  -1.201 C1   DP4 1  
DP4 C2   C2   C  0  1 Y N N 36.404 46.430 23.719 0.010  4.962  -2.385 C2   DP4 2  
DP4 C3   C3   C  0  1 Y N N 36.368 47.808 24.108 -0.753 3.795  -2.354 C3   DP4 3  
DP4 C4   C4   C  0  1 Y N N 36.994 48.826 23.282 -1.248 3.293  -1.138 C4   DP4 4  
DP4 C5   C5   C  0  1 Y N N 37.651 48.429 22.063 -0.957 3.992  0.045  C5   DP4 5  
DP4 C6   C6   C  0  1 Y N N 37.685 47.040 21.670 -0.194 5.159  0.015  C6   DP4 6  
DP4 C7   C7   C  0  1 N N N 35.212 51.087 23.753 -3.725 2.020  -2.183 C7   DP4 7  
DP4 C8   C8   C  0  1 N N N 37.796 51.635 22.629 -2.730 1.315  0.626  C8   DP4 8  
DP4 SI   SI   SI 0  0 N N N 36.937 50.554 23.797 -2.261 1.753  -1.097 SI   DP4 9  
DP4 C9   C9   C  0  1 N N N 37.630 50.773 25.475 -1.130 0.400  -1.820 C9   DP4 10 
DP4 C10  C10  C  0  1 N N N 37.453 52.230 26.040 -1.827 -0.967 -1.936 C10  DP4 11 
DP4 C11  C11  C  0  1 N N N 38.059 52.417 27.488 -0.915 -2.025 -2.548 C11  DP4 12 
DP4 C12  C12  C  0  1 N N N 39.767 50.584 26.981 1.098  -0.810 -1.671 C12  DP4 13 
DP4 C13  C13  C  0  1 N N N 39.157 50.391 25.530 0.195  0.251  -1.051 C13  DP4 14 
DP4 N1   N1   N  1  1 N N N 39.550 52.018 27.569 0.381  -2.144 -1.768 N1   DP4 15 
DP4 O1   O1   O  -1 1 N N N 40.210 52.910 26.774 0.057  -2.606 -0.439 O1   DP4 16 
DP4 C14  C14  C  0  1 N N N 40.150 52.219 29.023 1.277  -3.189 -2.403 C14  DP4 17 
DP4 HC1  HC1  H  0  1 N N N 37.097 44.988 22.192 0.883  6.553  -1.225 HC1  DP4 18 
DP4 HC2  HC2  H  0  1 N N N 35.926 45.668 24.357 0.386  5.341  -3.331 HC2  DP4 19 
DP4 HC3  HC3  H  0  1 N N N 35.857 48.086 25.045 -0.958 3.284  -3.292 HC3  DP4 20 
DP4 HC5  HC5  H  0  1 N N N 38.130 49.192 21.427 -1.323 3.636  1.006  HC5  DP4 21 
DP4 HC6  HC6  H  0  1 N N N 38.186 46.736 20.736 0.024  5.690  0.937  HC6  DP4 22 
DP4 HC71 1HC7 H  0  0 N N N 34.542 50.433 24.358 -3.628 1.467  -3.122 HC71 DP4 23 
DP4 HC72 2HC7 H  0  0 N N N 35.177 52.155 24.071 -4.646 1.687  -1.694 HC72 DP4 24 
DP4 HC73 3HC7 H  0  0 N N N 34.731 50.915 22.762 -3.845 3.079  -2.431 HC73 DP4 25 
DP4 HC81 1HC8 H  0  0 N N N 37.402 51.508 21.594 -2.815 2.208  1.252  HC81 DP4 26 
DP4 HC82 2HC8 H  0  0 N N N 37.761 52.703 22.947 -3.693 0.796  0.654  HC82 DP4 27 
DP4 HC83 3HC8 H  0  0 N N N 38.845 51.297 22.460 -1.984 0.657  1.083  HC83 DP4 28 
DP4 HC9  HC9  H  0  1 N N N 37.042 50.079 26.119 -0.889 0.739  -2.837 HC9  DP4 29 
DP4 H101 1H10 H  0  0 N N N 36.381 52.536 26.017 -2.727 -0.881 -2.559 H101 DP4 30 
DP4 H102 2H10 H  0  0 N N N 37.875 52.983 25.334 -2.170 -1.304 -0.948 H102 DP4 31 
DP4 H111 1H11 H  0  0 N N N 37.456 51.866 28.247 -1.395 -3.011 -2.542 H111 DP4 32 
DP4 H112 2H11 H  0  0 N N N 37.904 53.459 27.855 -0.648 -1.767 -3.580 H112 DP4 33 
DP4 H121 1H12 H  0  0 N N N 40.849 50.314 26.992 1.400  -0.530 -2.688 H121 DP4 34 
DP4 H122 2H12 H  0  0 N N N 39.374 49.809 27.679 1.996  -0.966 -1.063 H122 DP4 35 
DP4 H131 1H13 H  0  0 N N N 39.743 50.955 24.767 -0.000 -0.000 -0.000 H131 DP4 36 
DP4 H132 2H13 H  0  0 N N N 39.329 49.356 25.154 0.736  1.206  -1.042 H132 DP4 37 
DP4 H141 1H14 H  0  0 N N N 39.546 51.675 29.786 1.306  -4.054 -1.738 H141 DP4 38 
DP4 H142 2H14 H  0  0 N N N 41.226 51.931 29.081 0.849  -3.452 -3.372 H142 DP4 39 
DP4 H143 3H14 H  0  0 N N N 39.993 53.263 29.382 2.271  -2.750 -2.519 H143 DP4 40 
# 
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 
DP4 C1  C2   DOUB Y N 1  
DP4 C1  C6   SING Y N 2  
DP4 C1  HC1  SING N N 3  
DP4 C2  C3   SING Y N 4  
DP4 C2  HC2  SING N N 5  
DP4 C3  C4   DOUB Y N 6  
DP4 C3  HC3  SING N N 7  
DP4 C4  C5   SING Y N 8  
DP4 C4  SI   SING N N 9  
DP4 C5  C6   DOUB Y N 10 
DP4 C5  HC5  SING N N 11 
DP4 C6  HC6  SING N N 12 
DP4 C7  SI   SING N N 13 
DP4 C7  HC71 SING N N 14 
DP4 C7  HC72 SING N N 15 
DP4 C7  HC73 SING N N 16 
DP4 C8  SI   SING N N 17 
DP4 C8  HC81 SING N N 18 
DP4 C8  HC82 SING N N 19 
DP4 C8  HC83 SING N N 20 
DP4 SI  C9   SING N N 21 
DP4 C9  C10  SING N N 22 
DP4 C9  C13  SING N N 23 
DP4 C9  HC9  SING N N 24 
DP4 C10 C11  SING N N 25 
DP4 C10 H101 SING N N 26 
DP4 C10 H102 SING N N 27 
DP4 C11 N1   SING N N 28 
DP4 C11 H111 SING N N 29 
DP4 C11 H112 SING N N 30 
DP4 C12 C13  SING N N 31 
DP4 C12 N1   SING N N 32 
DP4 C12 H121 SING N N 33 
DP4 C12 H122 SING N N 34 
DP4 C13 H131 SING N N 35 
DP4 C13 H132 SING N N 36 
DP4 N1  O1   SING N N 37 
DP4 N1  C14  SING N N 38 
DP4 C14 H141 SING N N 39 
DP4 C14 H142 SING N N 40 
DP4 C14 H143 SING N N 41 
# 
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 
DP4 SMILES           ACDLabs              10.04 [O-][N+]2(CCC([Si](c1ccccc1)(C)C)CC2)C                                                             
DP4 InChI            InChI                1.02b InChI=1/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+ 
DP4 InChIKey         InChI                1.02b HDJXTRKZEHHECC-GASCZTMLBM                                                                          
DP4 SMILES_CANONICAL CACTVS               3.341 C[N@+]1([O-])CC[C@H](CC1)[Si](C)(C)c2ccccc2                                                        
DP4 SMILES           CACTVS               3.341 C[N+]1([O-])CC[CH](CC1)[Si](C)(C)c2ccccc2                                                          
DP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+]1(CCC(CC1)[Si](C)(C)c2ccccc2)[O-]                                                             
DP4 SMILES           "OpenEye OEToolkits" 1.5.0 C[N+]1(CCC(CC1)[Si](C)(C)c2ccccc2)[O-]                                                             
# 
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 
DP4 "SYSTEMATIC NAME" ACDLabs              10.04 "(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide" 
DP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dimethyl-(1-methyl-1-oxido-piperidin-1-ium-4-yl)-phenyl-silane 
# 
