data_PAW # _chem_comp.id PAW _chem_comp.name "N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHANE-1,2-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H23 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE-1,2-DIAMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-11 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 189.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PAW _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 ? _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 PAW N1 N1 N 0 1 N N N 2.997 31.730 19.616 -1.720 1.890 -0.856 N1 PAW 1 PAW C2 C2 C 0 1 N N N 3.626 32.896 20.162 -0.340 2.042 -0.482 C2 PAW 2 PAW C3 C3 C 0 1 N N N 3.547 33.173 21.545 -0.147 2.007 1.025 C3 PAW 3 PAW C5 C5 C 0 1 N N N 5.053 33.856 23.522 1.407 2.156 2.849 C5 PAW 4 PAW C6 C6 C 0 1 N N N 5.530 33.154 24.692 2.867 2.271 3.252 C6 PAW 5 PAW N4 N4 N 0 1 N N N 4.831 33.217 22.252 1.232 2.180 1.396 N4 PAW 6 PAW N7 N7 N 0 1 N N N 4.887 33.074 26.005 3.036 2.226 4.680 N7 PAW 7 PAW C8 C8 C 0 1 N N N 4.376 34.261 26.592 4.446 2.328 5.059 C8 PAW 8 PAW C9 C9 C 0 1 N N N 2.980 34.476 26.326 4.638 2.244 6.564 C9 PAW 9 PAW N10 N10 N 0 1 N N N 2.304 35.735 26.459 6.021 2.364 6.942 N10 PAW 10 PAW C11 C11 C 0 1 N N N 0.928 35.615 25.860 6.185 2.346 8.396 C11 PAW 11 PAW C12 C12 C 0 1 N N N 0.100 36.836 25.695 7.646 2.436 8.804 C12 PAW 12 PAW N13 N13 N 0 1 N N N -1.364 36.676 25.864 7.814 2.398 10.232 N13 PAW 13 PAW HN11 1HN1 H 0 0 N N N 2.850 31.858 18.635 -2.150 2.588 -1.442 HN11 PAW 14 PAW HN12 2HN1 H 0 0 N N N 3.584 30.934 19.764 -2.288 1.213 -0.372 HN12 PAW 15 PAW H21 1H2 H 0 1 N N N 4.698 32.796 19.935 0.223 1.242 -0.974 H21 PAW 16 PAW H22 2H2 H 0 1 N N N 3.066 33.725 19.704 -0.002 3.003 -0.882 H22 PAW 17 PAW H31 1H3 H 0 1 N N N 3.072 34.158 21.659 -0.711 2.818 1.498 H31 PAW 18 PAW H32 2H3 H 0 1 N N N 2.979 32.344 21.992 -0.485 1.056 1.449 H32 PAW 19 PAW H51 1H5 H 0 1 N N N 5.809 34.630 23.325 0.812 2.976 3.264 H51 PAW 20 PAW H52 2H5 H 0 1 N N N 4.029 34.124 23.822 0.991 1.208 3.206 H52 PAW 21 PAW H61 1H6 H 0 1 N N N 5.591 32.106 24.364 3.442 1.439 2.834 H61 PAW 22 PAW H62 2H6 H 0 1 N N N 6.394 33.786 24.947 3.306 3.209 2.898 H62 PAW 23 PAW HN4 HN4 H 0 1 N N N 5.065 32.258 22.409 1.804 1.432 0.990 HN4 PAW 24 PAW HN7 HN7 H 0 1 N N N 4.111 32.452 25.903 2.527 3.000 5.121 HN7 PAW 25 PAW H81 1H8 H 0 1 N N N 4.510 34.190 27.681 4.812 3.289 4.683 H81 PAW 26 PAW H82 2H8 H 0 1 N N N 4.926 35.106 26.151 4.984 1.526 4.543 H82 PAW 27 PAW H91 1H9 H 0 1 N N N 2.458 33.805 27.024 4.272 1.293 6.961 H91 PAW 28 PAW H92 2H9 H 0 1 N N N 2.950 34.335 25.235 4.099 3.059 7.057 H92 PAW 29 PAW HN10 HN10 H 0 0 N N N 2.819 36.446 25.980 6.411 3.243 6.583 HN10 PAW 30 PAW H111 1H11 H 0 0 N N N 0.360 34.943 26.521 5.748 1.411 8.757 H111 PAW 31 PAW H112 2H11 H 0 0 N N N 1.113 35.277 24.830 5.605 3.181 8.803 H112 PAW 32 PAW H121 1H12 H 0 0 N N N 0.436 37.560 26.452 8.105 3.363 8.446 H121 PAW 33 PAW H122 2H12 H 0 0 N N N 0.242 37.148 24.650 8.204 1.589 8.393 H122 PAW 34 PAW H131 1H13 H 0 0 N N N -1.586 36.640 26.838 8.736 2.263 10.615 H131 PAW 35 PAW H132 2H13 H 0 0 N N N -1.835 37.452 25.444 7.001 2.302 10.820 H132 PAW 36 # # 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 PAW N1 C2 SING N N 1 PAW N1 HN11 SING N N 2 PAW N1 HN12 SING N N 3 PAW C2 C3 SING N N 4 PAW C2 H21 SING N N 5 PAW C2 H22 SING N N 6 PAW C3 N4 SING N N 7 PAW C3 H31 SING N N 8 PAW C3 H32 SING N N 9 PAW C5 N4 SING N N 10 PAW C5 C6 SING N N 11 PAW C5 H51 SING N N 12 PAW C5 H52 SING N N 13 PAW C6 N7 SING N N 14 PAW C6 H61 SING N N 15 PAW C6 H62 SING N N 16 PAW N4 HN4 SING N N 17 PAW N7 C8 SING N N 18 PAW N7 HN7 SING N N 19 PAW C8 C9 SING N N 20 PAW C8 H81 SING N N 21 PAW C8 H82 SING N N 22 PAW C9 N10 SING N N 23 PAW C9 H91 SING N N 24 PAW C9 H92 SING N N 25 PAW N10 C11 SING N N 26 PAW N10 HN10 SING N N 27 PAW C11 C12 SING N N 28 PAW C11 H111 SING N N 29 PAW C11 H112 SING N N 30 PAW C12 N13 SING N N 31 PAW C12 H121 SING N N 32 PAW C12 H122 SING N N 33 PAW N13 H131 SING N N 34 PAW N13 H132 SING N N 35 # # 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 PAW SMILES ACDLabs 10.04 NCCNCCNCCNCCN PAW SMILES_CANONICAL CACTVS 3.341 NCCNCCNCCNCCN PAW SMILES CACTVS 3.341 NCCNCCNCCNCCN PAW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CNCCNCCNCCN)N" PAW SMILES "OpenEye OEToolkits" 1.5.0 "C(CNCCNCCNCCN)N" PAW InChI InChI 1.03 "InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" PAW InChIKey InChI 1.03 FAGUFWYHJQFNRV-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 PAW "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" PAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[2-(2-aminoethylamino)ethylamino]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 PAW "Create component" 2006-09-11 RCSB PAW "Modify descriptor" 2011-06-04 RCSB PAW "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PAW _pdbx_chem_comp_synonyms.name "N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE-1,2-DIAMINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##