data_2IM
# 
_chem_comp.id                                    2IM 
_chem_comp.name                                  PIPERIDIN-2-IMINE 
_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                     2005-09-12 
_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                     2IM 
_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        2AS2 
_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 
2IM N2  N2  N 0 1 N N N -16.355 -4.393 -7.249 2.261  -0.069 0.289  N2  2IM 1  
2IM C1  C1  C 0 1 N N N -16.349 -3.491 -6.264 1.029  -0.043 -0.103 C1  2IM 2  
2IM N1  N1  N 0 1 N N N -15.199 -3.150 -5.676 0.365  1.151  -0.302 N1  2IM 3  
2IM C4  C4  C 0 1 N N N -15.132 -2.275 -4.470 -0.983 1.289  0.260  C4  2IM 4  
2IM C5  C5  C 0 1 N N N -16.329 -2.464 -3.563 -1.812 0.064  -0.137 C5  2IM 5  
2IM C3  C3  C 0 1 N N N -17.618 -2.267 -4.380 -1.106 -1.208 0.340  C3  2IM 6  
2IM C2  C2  C 0 1 N N N -17.664 -3.263 -5.555 0.257  -1.321 -0.354 C2  2IM 7  
2IM HN2 HN2 H 0 1 N N N -17.284 -4.757 -7.323 2.738  0.761  0.445  HN2 2IM 8  
2IM HN1 HN1 H 0 1 N N N -14.344 -3.497 -6.062 0.778  1.873  -0.801 HN1 2IM 9  
2IM H41 1H4 H 0 1 N N N -15.123 -1.228 -4.809 -1.454 2.191  -0.132 H41 2IM 10 
2IM H42 2H4 H 0 1 N N N -14.221 -2.524 -3.906 -0.919 1.351  1.346  H42 2IM 11 
2IM H51 1H5 H 0 1 N N N -16.293 -1.729 -2.746 -1.920 0.034  -1.221 H51 2IM 12 
2IM H52 2H5 H 0 1 N N N -16.313 -3.479 -3.139 -2.798 0.127  0.325  H52 2IM 13 
2IM H31 1H3 H 0 1 N N N -17.636 -1.242 -4.778 -1.714 -2.077 0.092  H31 2IM 14 
2IM H32 2H3 H 0 1 N N N -18.488 -2.436 -3.729 -0.961 -1.160 1.420  H32 2IM 15 
2IM H21 1H2 H 0 1 N N N -17.951 -4.233 -5.123 0.112  -1.457 -1.426 H21 2IM 16 
2IM H22 2H2 H 0 1 N N N -18.376 -2.869 -6.295 0.807  -2.168 0.054  H22 2IM 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 
2IM N2 C1  DOUB N N 1  
2IM N2 HN2 SING N N 2  
2IM C1 N1  SING N N 3  
2IM C1 C2  SING N N 4  
2IM N1 C4  SING N N 5  
2IM N1 HN1 SING N N 6  
2IM C4 C5  SING N N 7  
2IM C4 H41 SING N N 8  
2IM C4 H42 SING N N 9  
2IM C5 C3  SING N N 10 
2IM C5 H51 SING N N 11 
2IM C5 H52 SING N N 12 
2IM C3 C2  SING N N 13 
2IM C3 H31 SING N N 14 
2IM C3 H32 SING N N 15 
2IM C2 H21 SING N N 16 
2IM C2 H22 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 
2IM SMILES           ACDLabs              10.04 [N@H]=C1NCCCC1                                                 
2IM InChI            InChI                1.02b InChI=1/C5H10N2/c6-5-3-1-2-4-7-5/h1-4H2,(H2,6,7)/f/h6-7H/b6-5+ 
2IM InChIKey         InChI                1.02b DHGUMNJVFYRSIG-WZRZMVLEDY                                      
2IM SMILES_CANONICAL CACTVS               3.341 N=C1CCCCN1                                                     
2IM SMILES           CACTVS               3.341 N=C1CCCCN1                                                     
2IM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCNC(=N)C1                                                   
2IM SMILES           "OpenEye OEToolkits" 1.5.0 C1CCNC(=N)C1                                                   
# 
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 
2IM "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-piperidin-2-imine 
2IM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 piperidin-2-imine      
# 
