data_XBB
# 
_chem_comp.id                                    XBB 
_chem_comp.name                                  (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-02 
_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                        98.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XBB 
_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        1E9W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XBB C2   C2   C 0 1 N N N 10.960 12.736 1.335  0.137  0.074  -1.825 C2   XBB 1  
XBB N1   N1   N 0 1 N N N 10.571 13.840 0.808  1.200  -0.045 -1.156 N1   XBB 2  
XBB C3   C3   C 0 1 N N N 10.166 11.525 1.580  -1.238 0.137  -1.231 C3   XBB 3  
XBB C6   C6   C 0 1 N N N 9.172  13.971 0.361  1.270  -0.153 0.294  C6   XBB 4  
XBB C5   C5   C 0 1 N N R 8.193  13.000 1.123  -0.035 0.326  0.931  C5   XBB 5  
XBB C4   C4   C 0 1 N N N 8.785  11.586 0.940  -1.205 -0.362 0.215  C4   XBB 6  
XBB N7   N7   N 0 1 N N N 8.278  13.422 2.559  -0.050 -0.028 2.357  N7   XBB 7  
XBB HC2  HC2  H 0 1 N N N 12.028 12.832 1.589  0.225  0.134  -2.900 HC2  XBB 8  
XBB HC31 1HC3 H 0 0 N N N 10.717 10.612 1.253  -1.914 -0.487 -1.815 HC31 XBB 9  
XBB HC32 2HC3 H 0 0 N N N 10.091 11.310 2.671  -1.594 1.167  -1.250 HC32 XBB 10 
XBB HC61 1HC6 H 0 0 N N N 8.825  15.028 0.438  2.095  0.456  0.661  HC61 XBB 11 
XBB HC62 2HC6 H 0 0 N N N 9.091  13.833 -0.742 1.442  -1.194 0.569  HC62 XBB 12 
XBB HC5  HC5  H 0 1 N N N 7.135  13.018 0.768  -0.122 1.407  0.821  HC5  XBB 13 
XBB HC41 1HC4 H 0 0 N N N 8.802  11.272 -0.129 -1.060 -1.442 0.228  HC41 XBB 14 
XBB HC42 2HC4 H 0 0 N N N 8.105  10.791 1.328  -2.141 -0.109 0.713  HC42 XBB 15 
XBB HN71 1HN7 H 0 0 N N N 7.644  12.793 3.052  0.738  0.438  2.780  HN71 XBB 16 
XBB HN72 2HN7 H 0 0 N N N 8.083  14.411 2.712  -0.879 0.388  2.751  HN72 XBB 17 
# 
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 
XBB C2 N1   DOUB N N 1  
XBB C2 C3   SING N N 2  
XBB C2 HC2  SING N N 3  
XBB N1 C6   SING N N 4  
XBB C3 C4   SING N N 5  
XBB C3 HC31 SING N N 6  
XBB C3 HC32 SING N N 7  
XBB C6 C5   SING N N 8  
XBB C6 HC61 SING N N 9  
XBB C6 HC62 SING N N 10 
XBB C5 C4   SING N N 11 
XBB C5 N7   SING N N 12 
XBB C5 HC5  SING N N 13 
XBB C4 HC41 SING N N 14 
XBB C4 HC42 SING N N 15 
XBB N7 HN71 SING N N 16 
XBB N7 HN72 SING N N 17 
# 
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 
XBB SMILES           ACDLabs              10.04 N1=CCCC(N)C1                                               
XBB InChI            InChI                1.02b InChI=1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1 
XBB InChIKey         InChI                1.02b SEECZTVWJNGUEJ-RXMQYKEDBZ                                  
XBB SMILES_CANONICAL CACTVS               3.341 N[C@@H]1CCC=NC1                                            
XBB SMILES           CACTVS               3.341 N[CH]1CCC=NC1                                              
XBB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H](CN=C1)N                                           
XBB SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(CN=C1)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 
XBB "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-2,3,4,5-tetrahydropyridin-3-amine 
XBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-2,3,4,5-tetrahydropyridin-3-amine 
# 
