data_2EP
# 
_chem_comp.id                                    2EP 
_chem_comp.name                                  2-ETHYLPIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 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                        113.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2EP 
_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        1A4W 
_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 
2EP N1     N1     N 0 1 N N N 17.280 -13.692 20.830 0.994  0.376  0.148  N1     2EP 1  
2EP C2     C2     C 0 1 N N S 17.043 -14.033 19.327 -0.284 -0.236 0.522  C2     2EP 2  
2EP C3     C3     C 0 1 N N N 18.421 -14.472 18.809 -1.368 0.183  -0.472 C3     2EP 3  
2EP C4     C4     C 0 1 N N N 19.610 -13.417 19.194 -0.988 -0.312 -1.870 C4     2EP 4  
2EP C5     C5     C 0 1 N N N 19.696 -13.083 20.765 0.403  0.220  -2.225 C5     2EP 5  
2EP C6     C6     C 0 1 N N N 18.351 -12.680 21.310 1.395  -0.201 -1.138 C6     2EP 6  
2EP "C1'"  "C1'"  C 0 1 N N N 16.593 -13.014 18.550 -0.678 0.224  1.927  "C1'"  2EP 7  
2EP "C2'"  "C2'"  C 0 1 N N N 15.941 -13.425 17.179 0.403  -0.197 2.924  "C2'"  2EP 8  
2EP HN1    HN1    H 0 1 N N N 17.451 -14.571 21.318 1.672  0.067  0.829  HN1    2EP 9  
2EP H2     H2     H 0 1 N N N 16.236 -14.800 19.265 -0.183 -1.321 0.512  H2     2EP 10 
2EP H31    1H3    H 0 1 N N N 18.670 -15.500 19.160 -2.322 -0.254 -0.177 H31    2EP 11 
2EP H32    2H3    H 0 1 N N N 18.393 -14.658 17.710 -1.453 1.270  -0.481 H32    2EP 12 
2EP H41    1H4    H 0 1 N N N 20.594 -13.778 18.814 -0.975 -1.402 -1.880 H41    2EP 13 
2EP H42    2H4    H 0 1 N N N 19.512 -12.479 18.597 -1.714 0.052  -2.597 H42    2EP 14 
2EP H51    1H5    H 0 1 N N N 20.134 -13.930 21.341 0.718  -0.191 -3.184 H51    2EP 15 
2EP H52    2H5    H 0 1 N N N 20.472 -12.312 20.978 0.372  1.307  -2.287 H52    2EP 16 
2EP H61    1H6    H 0 1 N N N 18.086 -11.628 21.048 1.407  -1.288 -1.060 H61    2EP 17 
2EP H62    2H6    H 0 1 N N N 18.360 -12.569 22.419 2.392  0.153  -1.400 H62    2EP 18 
2EP "H1'1" "1H1'" H 0 0 N N N 15.882 -12.381 19.131 -1.627 -0.232 2.207  "H1'1" 2EP 19 
2EP "H1'2" "2H1'" H 0 0 N N N 17.415 -12.282 18.372 -0.779 1.309  1.939  "H1'2" 2EP 20 
2EP "H2'1" "1H2'" H 0 0 N N N 15.571 -12.588 16.541 0.123  0.130  3.924  "H2'1" 2EP 21 
2EP "H2'2" "2H2'" H 0 0 N N N 16.651 -14.058 16.597 0.505  -1.282 2.912  "H2'2" 2EP 22 
2EP "H2'3" "3H2'" H 0 0 N N N 15.118 -14.156 17.356 1.353  0.259  2.644  "H2'3" 2EP 23 
# 
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 
2EP N1    C2     SING N N 1  
2EP N1    C6     SING N N 2  
2EP N1    HN1    SING N N 3  
2EP C2    C3     SING N N 4  
2EP C2    "C1'"  SING N N 5  
2EP C2    H2     SING N N 6  
2EP C3    C4     SING N N 7  
2EP C3    H31    SING N N 8  
2EP C3    H32    SING N N 9  
2EP C4    C5     SING N N 10 
2EP C4    H41    SING N N 11 
2EP C4    H42    SING N N 12 
2EP C5    C6     SING N N 13 
2EP C5    H51    SING N N 14 
2EP C5    H52    SING N N 15 
2EP C6    H61    SING N N 16 
2EP C6    H62    SING N N 17 
2EP "C1'" "C2'"  SING N N 18 
2EP "C1'" "H1'1" SING N N 19 
2EP "C1'" "H1'2" SING N N 20 
2EP "C2'" "H2'1" SING N N 21 
2EP "C2'" "H2'2" SING N N 22 
2EP "C2'" "H2'3" SING N N 23 
# 
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 
2EP SMILES           ACDLabs              10.04 N1C(CC)CCCC1                                                
2EP InChI            InChI                1.02b InChI=1/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m0/s1 
2EP InChIKey         InChI                1.02b QBBKKFZGCDJDQK-ZETCQYMHBC                                   
2EP SMILES_CANONICAL CACTVS               3.341 CC[C@H]1CCCCN1                                              
2EP SMILES           CACTVS               3.341 CC[CH]1CCCCN1                                               
2EP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H]1CCCCN1                                              
2EP SMILES           "OpenEye OEToolkits" 1.5.0 CCC1CCCCN1                                                  
# 
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 
2EP "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-ethylpiperidine 
2EP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-ethylpiperidine 
# 
