data_298
# 
_chem_comp.id                                    298 
_chem_comp.name                                  "N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-05 
_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                        192.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     298 
_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        3BI4 
_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 
298 C1   C1   C 0 1 N N N 18.734 30.842 16.907 4.749  2.959  0.423  C1   298 1  
298 C2   C2   C 0 1 N N N 18.910 29.508 16.555 4.927  1.573  -0.142 C2   298 2  
298 C3   C3   C 0 1 N N N 19.625 28.659 17.392 3.988  0.650  0.052  C3   298 3  
298 C4   C4   C 0 1 N N N 19.813 27.323 17.056 4.161  -0.700 -0.498 C4   298 4  
298 N5   N5   N 0 1 N N N 19.315 26.819 15.930 3.296  -1.626 -0.227 N5   298 5  
298 C6   C6   C 0 1 N N N 17.903 26.457 16.119 2.083  -1.297 0.528  C6   298 6  
298 C7   C7   C 0 1 N N N 17.380 25.740 14.872 0.855  -1.533 -0.354 C7   298 7  
298 C8   C8   C 0 1 N N N 18.193 24.477 14.575 -0.411 -1.189 0.434  C8   298 8  
298 C9   C9   C 0 1 N N N 17.605 23.709 13.390 -1.639 -1.425 -0.447 C9   298 9  
298 N10  N10  N 0 1 N N N 18.400 22.503 13.119 -2.852 -1.096 0.307  N10  298 10 
298 C11  C11  C 0 1 N N N 19.386 22.796 12.274 -3.599 -0.106 -0.067 C11  298 11 
298 C12  C12  C 0 1 N N N 20.322 21.846 11.884 -4.814 0.223  0.689  C12  298 12 
298 C13  C13  C 0 1 N N N 20.302 20.532 12.344 -5.581 1.240  0.305  C13  298 13 
298 C14  C14  C 0 1 N N N 19.331 20.091 13.234 -5.203 2.054  -0.906 C14  298 14 
298 H1   H1   H 0 1 N N N 18.688 30.930 18.003 5.614  3.570  0.163  H1   298 15 
298 H1A  H1A  H 0 1 N N N 19.579 31.436 16.527 3.848  3.408  0.006  H1A  298 16 
298 H1B  H1B  H 0 1 N N N 17.797 31.216 16.469 4.658  2.900  1.507  H1B  298 17 
298 H2   H2   H 0 1 N N N 18.492 29.132 15.633 5.816  1.328  -0.704 H2   298 18 
298 H3   H3   H 0 1 N N N 20.039 29.041 18.313 3.099  0.895  0.614  H3   298 19 
298 H4   H4   H 0 1 N N N 20.373 26.683 17.721 5.009  -0.922 -1.129 H4   298 20 
298 H6   H6   H 0 1 N N N 17.811 25.790 16.989 2.023  -1.931 1.412  H6   298 21 
298 H6A  H6A  H 0 1 N N N 17.313 27.370 16.287 2.117  -0.251 0.832  H6A  298 22 
298 H7   H7   H 0 1 N N N 16.330 25.456 15.039 0.916  -0.899 -1.238 H7   298 23 
298 H7A  H7A  H 0 1 N N N 17.471 26.422 14.014 0.821  -2.579 -0.658 H7A  298 24 
298 H8   H8   H 0 1 N N N 19.227 24.766 14.335 -0.472 -1.823 1.319  H8   298 25 
298 H8A  H8A  H 0 1 N N N 18.166 23.827 15.462 -0.377 -0.143 0.738  H8A  298 26 
298 H9   H9   H 0 1 N N N 16.572 23.415 13.626 -1.579 -0.791 -1.332 H9   298 27 
298 H9A  H9A  H 0 1 N N N 17.621 24.356 12.500 -1.673 -2.471 -0.751 H9A  298 28 
298 H11  H11  H 0 1 N N N 19.460 23.799 11.881 -3.328 0.477  -0.935 H11  298 29 
298 H12  H12  H 0 1 N N N 21.099 22.140 11.194 -5.085 -0.360 1.557  H12  298 30 
298 H13  H13  H 0 1 N N N 21.058 19.841 12.001 -6.475 1.483  0.861  H13  298 31 
298 H14  H14  H 0 1 N N N 19.775 19.974 14.234 -4.225 2.507  -0.748 H14  298 32 
298 H14A H14A H 0 0 N N N 18.514 20.826 13.279 -5.166 1.406  -1.782 H14A 298 33 
298 H14B H14B H 0 0 N N N 18.935 19.123 12.894 -5.945 2.837  -1.064 H14B 298 34 
# 
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 
298 C1  C2   SING N N 1  
298 C2  C3   DOUB N N 2  
298 C3  C4   SING N N 3  
298 C4  N5   DOUB N N 4  
298 N5  C6   SING N E 5  
298 C6  C7   SING N N 6  
298 C7  C8   SING N N 7  
298 C8  C9   SING N N 8  
298 C9  N10  SING N N 9  
298 N10 C11  DOUB N N 10 
298 C11 C12  SING N N 11 
298 C12 C13  DOUB N N 12 
298 C13 C14  SING N N 13 
298 C1  H1   SING N N 14 
298 C1  H1A  SING N N 15 
298 C1  H1B  SING N N 16 
298 C2  H2   SING N N 17 
298 C3  H3   SING N N 18 
298 C4  H4   SING N N 19 
298 C6  H6   SING N N 20 
298 C6  H6A  SING N N 21 
298 C7  H7   SING N N 22 
298 C7  H7A  SING N N 23 
298 C8  H8   SING N N 24 
298 C8  H8A  SING N N 25 
298 C9  H9   SING N N 26 
298 C9  H9A  SING N Z 27 
298 C11 H11  SING N N 28 
298 C12 H12  SING N N 29 
298 C13 H13  SING N N 30 
298 C14 H14  SING N N 31 
298 C14 H14A SING N N 32 
298 C14 H14B SING N N 33 
# 
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 
298 SMILES           ACDLabs              10.04 N(=C\C=C\C)\CCCC/N=C/C=C\C                                                                              
298 InChI            InChI                1.02b InChI=1/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10? 
298 InChIKey         InChI                1.02b GWPFNFBITHRYML-AQVGAVBMBM                                                                               
298 SMILES_CANONICAL CACTVS               3.341 C\C=C\C=NCCCCN=C\C=C/C                                                                                  
298 SMILES           CACTVS               3.341 CC=CC=NCCCCN=CC=CC                                                                                      
298 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C\C=NCCCC/N=C/C=C\C                                                                                 
298 SMILES           "OpenEye OEToolkits" 1.5.0 CC=CC=NCCCCN=CC=CC                                                                                      
# 
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 
298 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine" 
298 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (Z)-N-[4-[[(E)-but-2-enylidene]amino]butyl]but-2-en-1-imine                        
# 
