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 2011-06-04 _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 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" 297 InChI InChI 1.03 InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2 297 InChIKey InChI 1.03 QFTYSVGGYOXFRQ-UHFFFAOYSA-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 297 "SYSTEMATIC NAME" ACDLabs 10.04 dodecane-1,12-diamine 297 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dodecane-1,12-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 297 "Create component" 2007-12-05 RCSB 297 "Modify descriptor" 2011-06-04 RCSB #