data_5KK # _chem_comp.id 5KK _chem_comp.name "1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H30 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-12 _chem_comp.pdbx_modified_date 2016-09-23 _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 286.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KK _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 5E78 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5KK C1 C1 C 0 1 N N N -16.636 45.840 -6.043 2.451 0.292 1.453 C1 5KK 1 5KK N1 N1 N 0 1 N N N -15.367 46.572 -6.113 1.054 -0.221 1.382 N1 5KK 2 5KK C4 C2 C 0 1 N N N -14.302 46.042 -5.245 0.670 -0.636 2.766 C4 5KK 3 5KK C7 C3 C 0 1 N N N -13.106 47.010 -5.215 -0.838 -0.435 2.898 C7 5KK 4 5KK N4 N2 N 0 1 N N N -13.485 48.343 -4.704 -1.490 -0.833 1.625 N4 5KK 5 5KK C11 C4 C 0 1 N N N -12.573 49.385 -5.203 -2.501 0.186 1.289 C11 5KK 6 5KK N8 N3 N 0 1 N N N -13.243 50.637 -5.669 -2.871 0.093 -0.144 N8 5KK 7 5KK C10 C5 C 0 1 N N N -13.597 50.695 -7.123 -2.128 1.107 -0.926 C10 5KK 8 5KK N6 N4 N 0 1 N N N -14.222 49.471 -7.664 -1.439 2.072 -0.025 N6 5KK 9 5KK C8 C6 C 0 1 N N N -15.309 49.796 -8.605 -0.612 2.958 -0.902 C8 5KK 10 5KK C6 C7 C 0 1 N N N -16.717 49.514 -8.058 0.579 2.171 -1.435 C6 5KK 11 5KK N3 N5 N 0 1 N N N -17.021 48.085 -7.888 1.302 1.547 -0.283 N3 5KK 12 5KK C3 C8 C 0 1 N N N -18.007 47.878 -6.810 2.592 1.026 -0.809 C3 5KK 13 5KK N7 N6 N 0 1 N N N -17.807 46.727 -5.869 3.113 -0.023 0.134 N7 5KK 14 5KK C2 C9 C 0 1 N N N -18.003 47.172 -4.468 2.443 -1.299 -0.303 C2 5KK 15 5KK N2 N7 N 0 1 N N N -16.987 48.143 -4.029 1.275 -0.948 -1.155 N2 5KK 16 5KK C5 C10 C 0 1 N N N -17.475 49.519 -3.861 0.855 -2.210 -1.835 C5 5KK 17 5KK C9 C11 C 0 1 N N N -16.259 50.426 -3.602 -0.616 -2.468 -1.520 C9 5KK 18 5KK N5 N8 N 0 1 N N N -15.583 50.666 -4.899 -1.346 -1.166 -1.568 N5 5KK 19 5KK C12 C12 C 0 1 N N N -14.241 51.230 -4.731 -2.500 -1.262 -0.635 C12 5KK 20 5KK H1 H1 H 0 1 N N N -16.764 45.270 -6.975 2.439 1.356 1.630 H1 5KK 21 5KK H2 H2 H 0 1 N N N -16.593 45.145 -5.191 2.966 -0.238 2.250 H2 5KK 22 5KK H3 H3 H 0 1 N N N -15.042 46.542 -7.058 0.488 0.678 1.292 H3 5KK 23 5KK H5 H5 H 0 1 N N N -14.694 45.918 -4.225 0.924 -1.679 2.895 H5 5KK 24 5KK H6 H6 H 0 1 N N N -13.970 45.067 -5.632 1.199 -0.002 3.469 H6 5KK 25 5KK H7 H7 H 0 1 N N N -12.325 46.589 -4.565 -1.233 -1.048 3.699 H7 5KK 26 5KK H8 H8 H 0 1 N N N -12.713 47.120 -6.236 -1.061 0.615 3.080 H8 5KK 27 5KK H9 H9 H 0 1 N N N -14.416 48.554 -5.003 -0.759 -0.765 0.887 H9 5KK 28 5KK H11 H11 H 0 1 N N N -12.005 48.967 -6.047 -3.401 -0.020 1.878 H11 5KK 29 5KK H12 H12 H 0 1 N N N -11.880 49.650 -4.391 -2.134 1.171 1.527 H12 5KK 30 5KK H14 H14 H 0 1 N N N -12.675 50.887 -7.691 -1.391 0.670 -1.576 H14 5KK 31 5KK H15 H15 H 0 1 N N N -14.298 51.530 -7.270 -2.846 1.673 -1.526 H15 5KK 32 5KK H16 H16 H 0 1 N N N -14.596 48.934 -6.907 -0.689 1.456 0.413 H16 5KK 33 5KK H18 H18 H 0 1 N N N -15.167 49.198 -9.517 -1.237 3.298 -1.723 H18 5KK 34 5KK H19 H19 H 0 1 N N N -15.243 50.866 -8.853 -0.284 3.807 -0.311 H19 5KK 35 5KK H20 H20 H 0 1 N N N -16.812 50.006 -7.079 0.245 1.375 -2.097 H20 5KK 36 5KK H21 H21 H 0 1 N N N -17.451 49.942 -8.756 1.267 2.833 -1.953 H21 5KK 37 5KK H22 H22 H 0 1 N N N -17.392 47.726 -8.744 1.618 2.412 0.260 H22 5KK 38 5KK H24 H24 H 0 1 N N N -18.022 48.795 -6.203 2.444 0.615 -1.797 H24 5KK 39 5KK H25 H25 H 0 1 N N N -18.988 47.739 -7.289 3.304 1.854 -0.841 H25 5KK 40 5KK H27 H27 H 0 1 N N N -18.995 47.639 -4.384 3.146 -1.887 -0.890 H27 5KK 41 5KK H28 H28 H 0 1 N N N -17.955 46.292 -3.810 2.106 -1.857 0.561 H28 5KK 42 5KK H29 H29 H 0 1 N N N -16.622 47.834 -3.151 0.494 -0.839 -0.438 H29 5KK 43 5KK H31 H31 H 0 1 N N N -17.996 49.844 -4.774 1.005 -2.090 -2.901 H31 5KK 44 5KK H32 H32 H 0 1 N N N -18.166 49.568 -3.007 1.468 -3.021 -1.454 H32 5KK 45 5KK H33 H33 H 0 1 N N N -15.566 49.931 -2.906 -1.046 -3.130 -2.267 H33 5KK 46 5KK H34 H34 H 0 1 N N N -16.591 51.382 -3.172 -0.715 -2.893 -0.526 H34 5KK 47 5KK H35 H35 H 0 1 N N N -16.135 51.304 -5.436 -1.827 -1.226 -2.524 H35 5KK 48 5KK H37 H37 H 0 1 N N N -13.908 51.043 -3.699 -2.260 -1.914 0.189 H37 5KK 49 5KK H38 H38 H 0 1 N N N -14.290 52.314 -4.910 -3.348 -1.663 -1.195 H38 5KK 50 # 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 5KK C8 C6 SING N N 1 5KK C8 N6 SING N N 2 5KK C6 N3 SING N N 3 5KK N3 C3 SING N N 4 5KK N6 C10 SING N N 5 5KK C10 N8 SING N N 6 5KK C3 N7 SING N N 7 5KK N1 C1 SING N N 8 5KK N1 C4 SING N N 9 5KK C1 N7 SING N N 10 5KK N7 C2 SING N N 11 5KK N8 C11 SING N N 12 5KK N8 C12 SING N N 13 5KK C4 C7 SING N N 14 5KK C7 N4 SING N N 15 5KK C11 N4 SING N N 16 5KK N5 C12 SING N N 17 5KK N5 C9 SING N N 18 5KK C2 N2 SING N N 19 5KK N2 C5 SING N N 20 5KK C5 C9 SING N N 21 5KK C1 H1 SING N N 22 5KK C1 H2 SING N N 23 5KK N1 H3 SING N N 24 5KK C4 H5 SING N N 25 5KK C4 H6 SING N N 26 5KK C7 H7 SING N N 27 5KK C7 H8 SING N N 28 5KK N4 H9 SING N N 29 5KK C11 H11 SING N N 30 5KK C11 H12 SING N N 31 5KK C10 H14 SING N N 32 5KK C10 H15 SING N N 33 5KK N6 H16 SING N N 34 5KK C8 H18 SING N N 35 5KK C8 H19 SING N N 36 5KK C6 H20 SING N N 37 5KK C6 H21 SING N N 38 5KK N3 H22 SING N N 39 5KK C3 H24 SING N N 40 5KK C3 H25 SING N N 41 5KK C2 H27 SING N N 42 5KK C2 H28 SING N N 43 5KK N2 H29 SING N N 44 5KK C5 H31 SING N N 45 5KK C5 H32 SING N N 46 5KK C9 H33 SING N N 47 5KK C9 H34 SING N N 48 5KK N5 H35 SING N N 49 5KK C12 H37 SING N N 50 5KK C12 H38 SING N N 51 # 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 5KK SMILES ACDLabs 12.01 "C1N2CNCCNCN(CNCCN1)CNCCNC2" 5KK InChI InChI 1.03 "InChI=1S/C12H30N8/c1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20/h13-18H,1-12H2" 5KK InChIKey InChI 1.03 UUGRFRITTVBJHJ-UHFFFAOYSA-N 5KK SMILES_CANONICAL CACTVS 3.385 "C1CNCN2CNCCNCN(CN1)CNCCNC2" 5KK SMILES CACTVS 3.385 "C1CNCN2CNCCNCN(CN1)CNCCNC2" 5KK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CNCN2CNCCNCN(CN1)CNCCNC2" 5KK SMILES "OpenEye OEToolkits" 1.9.2 "C1CNCN2CNCCNCN(CN1)CNCCNC2" # 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 5KK "SYSTEMATIC NAME" ACDLabs 12.01 "1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane" 5KK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,3,6,8,10,13,16,19-octazabicyclo[6.6.6]icosane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5KK "Create component" 2015-10-12 EBI 5KK "Initial release" 2016-09-28 RCSB #