data_284
# 
_chem_comp.id                                    284 
_chem_comp.name                                  (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-24 
_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                        112.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     284 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2rc0 
_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 
284 N1   N1   N 0 1 N N N 15.133 -3.389 6.106 1.190  -1.023 -0.166 N1   284 1  
284 C2   C2   C 0 1 N N N 14.990 -2.473 4.950 0.014  -1.812 0.231  C2   284 2  
284 C3   C3   C 0 1 N N N 16.144 -2.646 3.978 -1.235 -1.073 -0.270 C3   284 3  
284 C4   C4   C 0 1 N N S 17.497 -2.504 4.695 -1.289 0.303  0.398  C4   284 4  
284 C7   C7   C 0 1 N N N 18.619 -2.762 3.692 -2.377 1.147  -0.269 C7   284 5  
284 C5   C5   C 0 1 N N N 17.649 -3.497 5.868 0.035  1.001  0.261  C5   284 6  
284 C6   C6   C 0 1 N N N 16.335 -3.891 6.560 1.160  0.356  0.004  C6   284 7  
284 N7   N7   N 0 1 N N N 16.346 -4.705 7.617 2.344  1.076  -0.100 N7   284 8  
284 H1   H1   H 0 1 N N N 14.760 -2.880 6.882 1.974  -1.458 -0.537 H1   284 9  
284 H21  H21  H 0 1 N N N 14.047 -2.696 4.430 0.064  -2.802 -0.222 H21  284 10 
284 H22  H22  H 0 1 N N N 14.991 -1.437 5.319 -0.020 -1.903 1.316  H22  284 11 
284 H31  H31  H 0 1 N N N 16.083 -3.647 3.526 -1.180 -0.953 -1.352 H31  284 12 
284 H32  H32  H 0 1 N N N 16.073 -1.865 3.207 -2.126 -1.642 -0.007 H32  284 13 
284 H4   H4   H 0 1 N N N 17.550 -1.485 5.105 -1.522 0.182  1.455  H4   284 14 
284 H71  H71  H 0 1 N N N 18.198 -2.824 2.678 -3.341 0.650  -0.157 H71  284 15 
284 H72  H72  H 0 1 N N N 19.347 -1.939 3.737 -2.418 2.128  0.205  H72  284 16 
284 H73  H73  H 0 1 N N N 19.121 -3.709 3.939 -2.149 1.264  -1.328 H73  284 17 
284 H5   H5   H 0 1 N N N 18.608 -3.886 6.179 0.068  2.074  0.377  H5   284 18 
284 H71A H71A H 0 0 N N N 16.349 -5.656 7.306 3.177  0.616  -0.288 H71A 284 19 
284 H72A H72A H 0 0 N N N 17.165 -4.531 8.163 2.338  2.039  0.017  H72A 284 20 
# 
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 
284 N1 C2   SING N N 1  
284 N1 C6   SING N N 2  
284 C2 C3   SING N N 3  
284 C3 C4   SING N N 4  
284 C4 C7   SING N N 5  
284 C4 C5   SING N N 6  
284 C5 C6   DOUB N N 7  
284 C6 N7   SING N N 8  
284 N1 H1   SING N N 9  
284 C2 H21  SING N N 10 
284 C2 H22  SING N N 11 
284 C3 H31  SING N N 12 
284 C3 H32  SING N N 13 
284 C4 H4   SING N N 14 
284 C7 H71  SING N N 15 
284 C7 H72  SING N N 16 
284 C7 H73  SING N N 17 
284 C5 H5   SING N N 18 
284 N7 H71A SING N N 19 
284 N7 H72A SING N N 20 
# 
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 
284 SMILES           ACDLabs              10.04 NC1=CC(C)CCN1                                                    
284 InChI            InChI                1.02b InChI=1/C6H12N2/c1-5-2-3-8-6(7)4-5/h4-5,8H,2-3,7H2,1H3/t5-/m0/s1 
284 InChIKey         InChI                1.02b XSGKRRZSNPERQU-YFKPBYRVBI                                        
284 SMILES_CANONICAL CACTVS               3.341 C[C@H]1CCNC(=C1)N                                                
284 SMILES           CACTVS               3.341 C[CH]1CCNC(=C1)N                                                 
284 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CCNC(=C1)N                                                
284 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCNC(=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 
284 "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine 
284 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine 
# 
