data_DIY
# 
_chem_comp.id                                    DIY 
_chem_comp.name                                  5-BUTYLPIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        141.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DIY 
_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        1A1E 
_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 
DIY N1     N1     N 0 1 N N N 41.771 -9.459  44.656 -1.465 -0.227 -2.054 N1     DIY 1  
DIY C2     C2     C 0 1 N N N 43.010 -10.208 44.879 -0.571 0.290  -3.095 C2     DIY 2  
DIY C6     C6     C 0 1 N N N 40.672 -9.774  45.545 -0.978 0.279  -0.767 C6     DIY 3  
DIY C3     C3     C 0 1 N N N 43.503 -9.748  46.237 0.827  -0.305 -2.919 C3     DIY 4  
DIY C4     C4     C 0 1 N N N 42.397 -9.944  47.266 1.384  0.111  -1.555 C4     DIY 5  
DIY C5     C5     C 0 1 N N R 41.021 -9.341  46.932 0.397  -0.315 -0.463 C5     DIY 6  
DIY "C1'"  "C1'"  C 0 1 N N N 40.916 -7.843  47.112 0.886  0.192  0.894  "C1'"  DIY 7  
DIY "C2'"  "C2'"  C 0 1 N N N 41.200 -7.514  48.554 -0.101 -0.232 1.982  "C2'"  DIY 8  
DIY "C3'"  "C3'"  C 0 1 N N N 41.546 -6.062  48.731 0.387  0.275  3.340  "C3'"  DIY 9  
DIY "C4'"  "C4'"  C 0 1 N N N 40.343 -5.283  48.302 -0.599 -0.149 4.429  "C4'"  DIY 10 
DIY HN1    HN1    H 0 1 N N N 41.472 -9.563  43.686 -2.367 0.197  -2.210 HN1    DIY 11 
DIY H21    1H2    H 0 1 N N N 42.892 -11.313 44.790 -0.514 1.376  -3.017 H21    DIY 12 
DIY H22    2H2    H 0 1 N N N 43.760 -10.094 44.062 -0.960 0.017  -4.076 H22    DIY 13 
DIY H61    1H6    H 0 1 N N N 39.707 -9.337  45.195 -1.677 -0.000 0.020  H61    DIY 14 
DIY H62    2H6    H 0 1 N N N 40.384 -10.850 45.497 -0.900 1.365  -0.811 H62    DIY 15 
DIY H31    1H3    H 0 1 N N N 44.452 -10.251 46.535 1.482  0.063  -3.708 H31    DIY 16 
DIY H32    2H3    H 0 1 N N N 43.880 -8.699  46.216 0.768  -1.392 -2.972 H32    DIY 17 
DIY H41    1H4    H 0 1 N N N 42.283 -11.030 47.488 1.512  1.193  -1.528 H41    DIY 18 
DIY H42    2H4    H 0 1 N N N 42.739 -9.565  48.257 2.345  -0.376 -1.389 H42    DIY 19 
DIY H5     H5     H 0 1 N N N 40.282 -9.727  47.672 0.327  -1.403 -0.441 H5     DIY 20 
DIY "H1'1" "1H1'" H 0 0 N N N 41.571 -7.280  46.407 0.956  1.279  0.871  "H1'1" DIY 21 
DIY "H1'2" "2H1'" H 0 0 N N N 39.936 -7.437  46.765 1.867  -0.231 1.108  "H1'2" DIY 22 
DIY "H2'1" "1H2'" H 0 0 N N N 40.354 -7.815  49.215 -0.171 -1.320 2.005  "H2'1" DIY 23 
DIY "H2'2" "2H2'" H 0 0 N N N 41.992 -8.176  48.974 -1.082 0.190  1.768  "H2'2" DIY 24 
DIY "H3'1" "1H3'" H 0 0 N N N 41.888 -5.812  49.762 0.458  1.363  3.318  "H3'1" DIY 25 
DIY "H3'2" "2H3'" H 0 0 N N N 42.478 -5.762  48.198 1.369  -0.147 3.555  "H3'2" DIY 26 
DIY "H4'1" "1H4'" H 0 0 N N N 40.599 -4.205  48.433 -0.251 0.212  5.397  "H4'1" DIY 27 
DIY "H4'2" "2H4'" H 0 0 N N N 40.000 -5.532  47.270 -1.581 0.274  4.215  "H4'2" DIY 28 
DIY "H4'3" "3H4'" H 0 0 N N N 39.410 -5.582  48.834 -0.670 -1.236 4.452  "H4'3" DIY 29 
# 
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 
DIY N1    C2     SING N N 1  
DIY N1    C6     SING N N 2  
DIY N1    HN1    SING N N 3  
DIY C2    C3     SING N N 4  
DIY C2    H21    SING N N 5  
DIY C2    H22    SING N N 6  
DIY C6    C5     SING N N 7  
DIY C6    H61    SING N N 8  
DIY C6    H62    SING N N 9  
DIY C3    C4     SING N N 10 
DIY C3    H31    SING N N 11 
DIY C3    H32    SING N N 12 
DIY C4    C5     SING N N 13 
DIY C4    H41    SING N N 14 
DIY C4    H42    SING N N 15 
DIY C5    "C1'"  SING N N 16 
DIY C5    H5     SING N N 17 
DIY "C1'" "C2'"  SING N N 18 
DIY "C1'" "H1'1" SING N N 19 
DIY "C1'" "H1'2" SING N N 20 
DIY "C2'" "C3'"  SING N N 21 
DIY "C2'" "H2'1" SING N N 22 
DIY "C2'" "H2'2" SING N N 23 
DIY "C3'" "C4'"  SING N N 24 
DIY "C3'" "H3'1" SING N N 25 
DIY "C3'" "H3'2" SING N N 26 
DIY "C4'" "H4'1" SING N N 27 
DIY "C4'" "H4'2" SING N N 28 
DIY "C4'" "H4'3" SING N N 29 
# 
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 
DIY SMILES           ACDLabs              10.04 N1CCCC(CCCC)C1                                                    
DIY InChI            InChI                1.02b InChI=1/C9H19N/c1-2-3-5-9-6-4-7-10-8-9/h9-10H,2-8H2,1H3/t9-/m1/s1 
DIY InChIKey         InChI                1.02b HWWOYRDUDOPLLL-SECBINFHBQ                                         
DIY SMILES_CANONICAL CACTVS               3.341 CCCC[C@@H]1CCCNC1                                                 
DIY SMILES           CACTVS               3.341 CCCC[CH]1CCCNC1                                                   
DIY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H]1CCCNC1                                                 
DIY SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC1CCCNC1                                                      
# 
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 
DIY "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-3-butylpiperidine 
DIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-3-butylpiperidine 
# 
