data_297
# 
_chem_comp.id                                    297 
_chem_comp.name                                  dodecane-1,12-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H28 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                        200.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     297 
_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        3BI2 
_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 
297 N1   N1   N 0 1 N N N 73.515 -28.438 56.849 8.074  -0.328 -0.011 N1   297 1  
297 C2   C2   C 0 1 N N N 72.355 -27.918 57.588 6.866  0.508  -0.002 C2   297 2  
297 C3   C3   C 0 1 N N N 72.398 -26.389 57.589 5.626  -0.387 -0.012 C3   297 3  
297 C4   C4   C 0 1 N N N 72.351 -25.840 56.161 4.368  0.484  -0.003 C4   297 4  
297 C5   C5   C 0 1 N N N 71.022 -26.128 55.459 3.127  -0.411 -0.012 C5   297 5  
297 C6   C6   C 0 1 N N N 69.880 -25.266 56.004 1.870  0.460  -0.003 C6   297 6  
297 C7   C7   C 0 1 N N N 69.436 -25.682 57.408 0.629  -0.435 -0.013 C7   297 7  
297 C8   C8   C 0 1 N N N 68.511 -24.630 58.026 -0.629 0.436  -0.003 C8   297 8  
297 C9   C9   C 0 1 N N N 67.266 -24.369 57.174 -1.870 -0.460 -0.013 C9   297 9  
297 C10  C10  C 0 1 N N N 66.417 -23.262 57.804 -3.127 0.412  -0.003 C10  297 10 
297 C11  C11  C 0 1 N N N 65.133 -22.984 57.019 -4.368 -0.484 -0.013 C11  297 11 
297 C12  C12  C 0 1 N N N 65.422 -22.495 55.598 -5.626 0.387  -0.004 C12  297 12 
297 C13  C13  C 0 1 N N N 64.148 -21.992 54.914 -6.866 -0.508 -0.013 C13  297 13 
297 N14  N14  N 0 1 N N N 63.150 -23.068 54.833 -8.074 0.328  -0.004 N14  297 14 
297 HN1  HN1  H 0 1 N N N 73.272 -28.556 55.886 8.907  0.240  -0.005 HN1  297 15 
297 HN1A HN1A H 0 0 N N N 74.275 -27.792 56.924 8.071  -0.975 0.763  HN1A 297 16 
297 H2   H2   H 0 1 N N N 71.428 -28.259 57.104 6.860  1.128  0.895  H2   297 17 
297 H2A  H2A  H 0 1 N N N 72.383 -28.287 58.624 6.860  1.147  -0.885 H2A  297 18 
297 H3   H3   H 0 1 N N N 71.531 -26.007 58.148 5.632  -1.007 -0.909 H3   297 19 
297 H3A  H3A  H 0 1 N N N 73.337 -26.064 58.061 5.632  -1.026 0.871  H3A  297 20 
297 H4   H4   H 0 1 N N N 72.492 -24.750 56.204 4.362  1.104  0.894  H4   297 21 
297 H4A  H4A  H 0 1 N N N 73.146 -26.338 55.586 4.362  1.123  -0.886 H4A  297 22 
297 H5   H5   H 0 1 N N N 71.140 -25.916 54.386 3.133  -1.031 -0.909 H5   297 23 
297 H5A  H5A  H 0 1 N N N 70.766 -27.183 55.638 3.133  -1.050 0.871  H5A  297 24 
297 H6   H6   H 0 1 N N N 70.224 -24.222 56.045 1.863  1.079  0.894  H6   297 25 
297 H6A  H6A  H 0 1 N N N 69.018 -25.394 55.332 1.863  1.099  -0.886 H6A  297 26 
297 H7   H7   H 0 1 N N N 68.897 -26.638 57.343 0.635  -1.055 -0.909 H7   297 27 
297 H7A  H7A  H 0 1 N N N 70.328 -25.781 58.043 0.635  -1.074 0.870  H7A  297 28 
297 H8   H8   H 0 1 N N N 68.188 -24.988 59.014 -0.635 1.055  0.894  H8   297 29 
297 H8A  H8A  H 0 1 N N N 69.074 -23.687 58.095 -0.635 1.075  -0.886 H8A  297 30 
297 H9   H9   H 0 1 N N N 67.576 -24.058 56.165 -1.863 -1.079 -0.910 H9   297 31 
297 H9A  H9A  H 0 1 N N N 66.669 -25.291 57.118 -1.863 -1.099 0.870  H9A  297 32 
297 H10  H10  H 0 1 N N N 66.141 -23.573 58.823 -3.133 1.031  0.893  H10  297 33 
297 H10A H10A H 0 0 N N N 67.016 -22.339 57.802 -3.133 1.050  -0.886 H10A 297 34 
297 H11  H11  H 0 1 N N N 64.550 -23.915 56.958 -4.362 -1.103 -0.910 H11  297 35 
297 H11A H11A H 0 0 N N N 64.577 -22.193 57.545 -4.362 -1.123 0.870  H11A 297 36 
297 H12  H12  H 0 1 N N N 66.149 -21.671 55.646 -5.632 1.007  0.893  H12  297 37 
297 H12A H12A H 0 0 N N N 65.822 -23.337 55.014 -5.632 1.026  -0.887 H12A 297 38 
297 H13  H13  H 0 1 N N N 63.732 -21.157 55.496 -6.860 -1.128 -0.910 H13  297 39 
297 H13A H13A H 0 0 N N N 64.397 -21.659 53.896 -6.860 -1.147 0.870  H13A 297 40 
297 HN14 HN14 H 0 0 N N N 62.923 -23.242 53.875 -8.907 -0.240 -0.010 HN14 297 41 
297 HN1B HN1B H 0 0 N N N 63.523 -23.900 55.243 -8.071 0.958  0.784  HN1B 297 42 
# 
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 
297 N1  C2   SING N N 1  
297 C2  C3   SING N N 2  
297 C3  C4   SING N N 3  
297 C4  C5   SING N N 4  
297 C5  C6   SING N N 5  
297 C6  C7   SING N N 6  
297 C7  C8   SING N N 7  
297 C8  C9   SING N N 8  
297 C9  C10  SING N N 9  
297 C10 C11  SING N N 10 
297 C11 C12  SING N N 11 
297 C12 C13  SING N N 12 
297 C13 N14  SING N N 13 
297 N1  HN1  SING N N 14 
297 N1  HN1A SING N N 15 
297 C2  H2   SING N N 16 
297 C2  H2A  SING N N 17 
297 C3  H3   SING N N 18 
297 C3  H3A  SING N N 19 
297 C4  H4   SING N N 20 
297 C4  H4A  SING N N 21 
297 C5  H5   SING N N 22 
297 C5  H5A  SING N N 23 
297 C6  H6   SING N N 24 
297 C6  H6A  SING N N 25 
297 C7  H7   SING N N 26 
297 C7  H7A  SING N N 27 
297 C8  H8   SING N N 28 
297 C8  H8A  SING N N 29 
297 C9  H9   SING N N 30 
297 C9  H9A  SING N N 31 
297 C10 H10  SING N N 32 
297 C10 H10A SING N N 33 
297 C11 H11  SING N N 34 
297 C11 H11A SING N N 35 
297 C12 H12  SING N N 36 
297 C12 H12A SING N N 37 
297 C13 H13  SING N N 38 
297 C13 H13A SING N N 39 
297 N14 HN14 SING N N 40 
297 N14 HN1B SING N N 41 
# 
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 
297 SMILES           ACDLabs              10.04 NCCCCCCCCCCCCN                                             
297 InChI            InChI                1.02b InChI=1/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2 
297 InChIKey         InChI                1.02b QFTYSVGGYOXFRQ-UHFFFAOYAX                                  
297 SMILES_CANONICAL CACTVS               3.341 NCCCCCCCCCCCCN                                             
297 SMILES           CACTVS               3.341 NCCCCCCCCCCCCN                                             
297 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCCCN)CCCCCN                                           
297 SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCCCN)CCCCCN                                           
# 
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 
297 "SYSTEMATIC NAME" ACDLabs              10.04 dodecane-1,12-diamine 
297 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dodecane-1,12-diamine 
# 
