data_EXI # _chem_comp.id EXI _chem_comp.name "N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2015-06-19 _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 299.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXI _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 4UGY _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 EXI N01 N01 N 0 1 Y N N 3.285 17.016 25.955 -3.687 -1.071 0.158 N01 EXI 1 EXI C02 C02 C 0 1 Y N N 2.248 17.837 26.293 -4.929 -1.456 0.408 C02 EXI 2 EXI N02 N02 N 0 1 N N N 1.479 17.576 27.381 -5.170 -2.742 0.876 N02 EXI 3 EXI C03 C03 C 0 1 Y N N 2.218 18.807 25.442 -5.995 -0.584 0.208 C03 EXI 4 EXI C04 C04 C 0 1 Y N N 2.755 19.308 24.393 -5.740 0.693 -0.257 C04 EXI 5 EXI C05 C05 C 0 1 Y N N 3.813 18.460 24.043 -4.424 1.058 -0.507 C05 EXI 6 EXI C06 C06 C 0 1 Y N N 4.059 17.325 24.863 -3.415 0.142 -0.287 C06 EXI 7 EXI C07 C07 C 0 1 N N N 2.430 20.552 23.601 -6.866 1.668 -0.487 C07 EXI 8 EXI C08 C08 C 0 1 N N N 5.218 16.383 24.538 -1.985 0.531 -0.557 C08 EXI 9 EXI C09 C09 C 0 1 N N N 6.439 16.850 25.347 -1.145 0.294 0.700 C09 EXI 10 EXI N11 N11 N 0 1 Y N N 9.701 15.121 24.414 1.965 2.328 0.438 N11 EXI 11 EXI C12 C12 C 0 1 Y N N 8.704 16.034 24.490 0.715 1.976 0.670 C12 EXI 12 EXI C13 C13 C 0 1 Y N N 7.558 15.803 25.267 0.285 0.684 0.430 C13 EXI 13 EXI C14 C14 C 0 1 Y N N 7.448 14.591 25.962 1.184 -0.249 -0.061 C14 EXI 14 EXI C15 C15 C 0 1 Y N N 8.492 13.660 25.866 2.496 0.157 -0.295 C15 EXI 15 EXI C16 C16 C 0 1 Y N N 9.614 13.956 25.083 2.852 1.473 -0.029 C16 EXI 16 EXI C17 C17 C 0 1 N N N 7.278 12.134 27.463 3.053 -2.132 -1.066 C17 EXI 17 EXI N17 N17 N 0 1 N N N 8.409 12.428 26.553 3.440 -0.747 -0.789 N17 EXI 18 EXI C18 C18 C 0 1 N N N 9.469 11.427 26.359 4.817 -0.309 -1.032 C18 EXI 19 EXI C19 C19 C 0 1 N N N 8.870 10.236 25.602 5.650 -0.524 0.233 C19 EXI 20 EXI N20 N20 N 0 1 N N N 8.322 10.619 24.265 7.031 -0.085 -0.010 N20 EXI 21 EXI C21 C21 C 0 1 N N N 9.357 10.899 23.248 7.863 -0.278 1.186 C21 EXI 22 EXI HN02 HN02 H 0 0 N N N 1.805 16.743 27.828 -4.430 -3.354 1.017 HN02 EXI 23 EXI HN0A HN0A H 0 0 N N N 1.536 18.342 28.021 -6.078 -3.029 1.061 HN0A EXI 24 EXI H03 H03 H 0 1 N N N 1.411 19.464 25.733 -7.007 -0.900 0.413 H03 EXI 25 EXI H05 H05 H 0 1 N N N 4.424 18.662 23.176 -4.192 2.048 -0.872 H05 EXI 26 EXI H07 H07 H 0 1 N N N 2.995 21.404 24.007 -7.047 2.237 0.425 H07 EXI 27 EXI H07A H07A H 0 0 N N N 2.706 20.398 22.547 -6.598 2.350 -1.294 H07A EXI 28 EXI H07B H07B H 0 0 N N N 1.352 20.760 23.671 -7.770 1.122 -0.759 H07B EXI 29 EXI H08 H08 H 0 1 N N N 4.954 15.353 24.819 -1.592 -0.073 -1.375 H08 EXI 30 EXI H08A H08A H 0 0 N N N 5.443 16.423 23.462 -1.941 1.585 -0.830 H08A EXI 31 EXI H09 H09 H 0 1 N N N 6.803 17.804 24.937 -1.538 0.898 1.518 H09 EXI 32 EXI H09A H09A H 0 0 N N N 6.147 16.990 26.398 -1.190 -0.760 0.973 H09A EXI 33 EXI H12 H12 H 0 1 N N N 8.792 16.960 23.941 0.018 2.707 1.053 H12 EXI 34 EXI H14 H14 H 0 1 N N N 6.575 14.378 26.561 0.876 -1.265 -0.257 H14 EXI 35 EXI H16 H16 H 0 1 N N N 10.420 13.241 25.015 3.866 1.798 -0.206 H16 EXI 36 EXI H17 H17 H 0 1 N N N 7.404 11.129 27.893 2.704 -2.214 -2.095 H17 EXI 37 EXI H17A H17A H 0 0 N N N 7.255 12.879 28.272 3.913 -2.786 -0.920 H17A EXI 38 EXI H17B H17B H 0 0 N N N 6.334 12.176 26.900 2.253 -2.428 -0.387 H17B EXI 39 EXI H18 H18 H 0 1 N N N 10.292 11.864 25.774 5.243 -0.888 -1.851 H18 EXI 40 EXI H18A H18A H 0 0 N N N 9.850 11.094 27.336 4.821 0.749 -1.294 H18A EXI 41 EXI H19 H19 H 0 1 N N N 9.656 9.480 25.457 5.224 0.054 1.052 H19 EXI 42 EXI H19A H19A H 0 0 N N N 8.057 9.808 26.206 5.646 -1.582 0.495 H19A EXI 43 EXI HN20 HN20 H 0 0 N N N 7.750 9.869 23.933 7.427 -0.561 -0.807 HN20 EXI 44 EXI H21 H21 H 0 1 N N N 8.874 11.172 22.298 8.880 0.056 0.978 H21 EXI 45 EXI H21A H21A H 0 0 N N N 9.991 11.731 23.589 7.451 0.303 2.011 H21A EXI 46 EXI H21B H21B H 0 0 N N N 9.977 10.003 23.100 7.874 -1.334 1.454 H21B EXI 47 # 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 EXI N01 C02 DOUB Y N 1 EXI N01 C06 SING Y N 2 EXI C02 N02 SING N N 3 EXI C02 C03 SING Y N 4 EXI C03 C04 DOUB Y N 5 EXI C04 C05 SING Y N 6 EXI C04 C07 SING N N 7 EXI C05 C06 DOUB Y N 8 EXI C06 C08 SING N N 9 EXI C08 C09 SING N N 10 EXI C09 C13 SING N N 11 EXI N11 C12 DOUB Y N 12 EXI N11 C16 SING Y N 13 EXI C12 C13 SING Y N 14 EXI C13 C14 DOUB Y N 15 EXI C14 C15 SING Y N 16 EXI C15 C16 DOUB Y N 17 EXI C15 N17 SING N N 18 EXI C17 N17 SING N N 19 EXI N17 C18 SING N N 20 EXI C18 C19 SING N N 21 EXI C19 N20 SING N N 22 EXI N20 C21 SING N N 23 EXI N02 HN02 SING N N 24 EXI N02 HN0A SING N N 25 EXI C03 H03 SING N N 26 EXI C05 H05 SING N N 27 EXI C07 H07 SING N N 28 EXI C07 H07A SING N N 29 EXI C07 H07B SING N N 30 EXI C08 H08 SING N N 31 EXI C08 H08A SING N N 32 EXI C09 H09 SING N N 33 EXI C09 H09A SING N N 34 EXI C12 H12 SING N N 35 EXI C14 H14 SING N N 36 EXI C16 H16 SING N N 37 EXI C17 H17 SING N N 38 EXI C17 H17A SING N N 39 EXI C17 H17B SING N N 40 EXI C18 H18 SING N N 41 EXI C18 H18A SING N N 42 EXI C19 H19 SING N N 43 EXI C19 H19A SING N N 44 EXI N20 HN20 SING N N 45 EXI C21 H21 SING N N 46 EXI C21 H21A SING N N 47 EXI C21 H21B SING N N 48 # 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 EXI InChI InChI 1.03 "InChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)" EXI InChIKey InChI 1.03 BAILAIZRWKFZJT-UHFFFAOYSA-N EXI SMILES_CANONICAL CACTVS 3.385 "CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1" EXI SMILES CACTVS 3.385 "CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1" EXI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC" EXI SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC" # 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 EXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]pyridin-3-yl]-N,N'-dimethyl-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 EXI "Create component" 2015-03-23 EBI EXI "Modify name" 2015-03-31 EBI EXI "Initial release" 2015-06-24 RCSB #