data_104 # _chem_comp.id 104 _chem_comp.name "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H18 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TRIENTINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-09 _chem_comp.pdbx_modified_date 2021-03-01 _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 146.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 104 _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 1DJ6 _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 104 N1 N1 N 0 1 N N N 5.543 8.627 6.477 -0.325 -0.001 5.450 N1 104 1 104 C2 C2 C 0 1 N N N 5.984 8.423 7.905 0.522 -0.052 4.251 C2 104 2 104 C3 C3 C 0 1 N N N 7.022 7.498 8.267 -0.357 0.005 3.001 C3 104 3 104 N4 N4 N 0 1 N N N 7.933 6.604 7.503 0.490 -0.046 1.802 N4 104 4 104 C5 C5 C 0 1 N N N 9.241 6.290 8.180 -0.411 0.012 0.644 C5 104 5 104 C6 C6 C 0 1 N N N 10.494 6.306 7.344 0.410 -0.036 -0.644 C6 104 6 104 N7 N7 N 0 1 N N N 11.116 4.913 7.354 -0.491 0.021 -1.802 N7 104 7 104 C8 C8 C 0 1 N N N 11.728 3.664 7.918 0.356 -0.029 -3.001 C8 104 8 104 C9 C9 C 0 1 N N N 12.981 2.934 7.442 -0.523 0.028 -4.251 C9 104 9 104 N10 N10 N 0 1 N N N 13.401 1.825 8.365 0.324 -0.023 -5.450 N10 104 10 104 H11 1H1 H 0 1 N N N 4.806 9.283 6.220 -0.754 0.912 5.462 H11 104 11 104 H12 2H1 H 0 1 N N N 5.287 7.714 6.099 0.293 -0.041 6.245 H12 104 12 104 H21 1H2 H 0 1 N N N 6.263 9.420 8.317 1.206 0.796 4.253 H21 104 13 104 H22 2H2 H 0 1 N N N 5.079 8.165 8.503 1.094 -0.980 4.250 H22 104 14 104 H31 1H3 H 0 1 N N N 7.715 8.111 8.888 -1.041 -0.843 2.999 H31 104 15 104 H32 2H3 H 0 1 N N N 6.521 6.809 8.987 -0.930 0.932 3.002 H32 104 16 104 HN4 HN4 H 0 1 N N N 8.102 6.987 6.573 1.030 0.806 1.793 HN4 104 17 104 H51 1H5 H 0 1 N N N 9.374 6.973 9.050 -1.094 -0.836 0.672 H51 104 18 104 H52 2H5 H 0 1 N N N 9.158 5.304 8.694 -0.983 0.940 0.676 H52 104 19 104 H61 1H6 H 0 1 N N N 10.309 6.681 6.310 1.093 0.812 -0.673 H61 104 20 104 H62 2H6 H 0 1 N N N 11.212 7.093 7.670 0.981 -0.964 -0.676 H62 104 21 104 HN7 HN7 H 0 1 N N N 11.868 5.121 6.698 -1.031 -0.830 -1.793 HN7 104 22 104 H81 1H8 H 0 1 N N N 11.891 3.870 9.001 1.040 0.819 -2.999 H81 104 23 104 H82 2H8 H 0 1 N N N 10.914 2.901 7.915 0.928 -0.957 -3.002 H82 104 24 104 H91 1H9 H 0 1 N N N 12.850 2.557 6.400 -1.207 -0.820 -4.253 H91 104 25 104 H92 2H9 H 0 1 N N N 13.818 3.650 7.273 -1.096 0.955 -4.250 H92 104 26 104 H101 1H10 H 0 0 N N N 14.238 1.337 8.046 -0.295 0.017 -6.245 H101 104 27 104 H102 2H10 H 0 0 N N N 12.634 1.169 8.519 0.864 0.829 -5.459 H102 104 28 # # 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 104 N1 C2 SING N N 1 104 N1 H11 SING N N 2 104 N1 H12 SING N N 3 104 C2 C3 SING N N 4 104 C2 H21 SING N N 5 104 C2 H22 SING N N 6 104 C3 N4 SING N N 7 104 C3 H31 SING N N 8 104 C3 H32 SING N N 9 104 N4 C5 SING N N 10 104 N4 HN4 SING N N 11 104 C5 C6 SING N N 12 104 C5 H51 SING N N 13 104 C5 H52 SING N N 14 104 C6 N7 SING N N 15 104 C6 H61 SING N N 16 104 C6 H62 SING N N 17 104 N7 C8 SING N N 18 104 N7 HN7 SING N N 19 104 C8 C9 SING N N 20 104 C8 H81 SING N N 21 104 C8 H82 SING N N 22 104 C9 N10 SING N N 23 104 C9 H91 SING N N 24 104 C9 H92 SING N N 25 104 N10 H101 SING N N 26 104 N10 H102 SING N N 27 # # 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 104 SMILES ACDLabs 10.04 NCCNCCNCCN 104 SMILES_CANONICAL CACTVS 3.341 NCCNCCNCCN 104 SMILES CACTVS 3.341 NCCNCCNCCN 104 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CNCCNCCN)N" 104 SMILES "OpenEye OEToolkits" 1.5.0 "C(CNCCNCCN)N" 104 InChI InChI 1.03 "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" 104 InChIKey InChI 1.03 VILCJCGEZXAXTO-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 104 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-bis(2-aminoethyl)ethane-1,2-diamine" 104 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-(2-aminoethylamino)ethyl]ethane-1,2-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 104 "Create component" 1999-12-09 RCSB 104 "Modify descriptor" 2011-06-04 RCSB 104 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 104 _pdbx_chem_comp_synonyms.name TRIENTINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##