data_2KC # _chem_comp.id 2KC _chem_comp.name "3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 Br N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-18 _chem_comp.pdbx_modified_date 2014-01-31 _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 431.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KC _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 4NFN _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 2KC N1 N1 N 0 1 N N N 10.173 23.158 24.997 2.693 0.948 -0.564 N1 2KC 1 2KC C2 C2 C 0 1 N N N 10.481 22.459 26.249 2.269 2.310 -0.910 C2 2KC 2 2KC C3 C3 C 0 1 N N N 11.882 21.870 26.222 2.325 3.196 0.337 C3 2KC 3 2KC C4 C4 C 0 1 N N N 12.942 22.953 26.011 3.756 3.209 0.883 C4 2KC 4 2KC C5 C5 C 0 1 N N N 12.551 23.755 24.763 4.190 1.774 1.190 C5 2KC 5 2KC C6 C6 C 0 1 N N N 11.123 24.266 24.831 4.080 0.929 -0.082 C6 2KC 6 2KC N7 N7 N 0 1 Y N N 5.821 19.699 24.672 1.665 -4.393 0.300 N7 2KC 7 2KC C8 C8 C 0 1 Y N N 6.549 19.094 23.720 0.441 -4.147 0.680 C8 2KC 8 2KC N9 N9 N 0 1 Y N N 7.682 19.532 23.158 -0.148 -2.972 0.464 N9 2KC 9 2KC C10 C10 C 0 1 Y N N 8.167 20.691 23.587 0.480 -1.984 -0.152 C10 2KC 10 2KC C11 C11 C 0 1 Y N N 7.532 21.467 24.582 1.810 -2.181 -0.591 C11 2KC 11 2KC C12 C12 C 0 1 Y N N 7.732 22.644 25.232 2.728 -1.384 -1.248 C12 2KC 12 2KC C13 C13 C 0 1 Y N N 6.667 22.806 26.166 3.885 -2.148 -1.407 C13 2KC 13 2KC C14 C14 C 0 1 Y N N 5.826 21.751 26.090 3.658 -3.370 -0.857 C14 2KC 14 2KC N15 N15 N 0 1 N N N 9.356 21.105 23.069 -0.155 -0.776 -0.363 N15 2KC 15 2KC C16 C16 C 0 1 N N N 8.798 23.680 25.007 2.520 0.037 -1.704 C16 2KC 16 2KC N17 N17 N 0 1 Y N N 6.334 20.894 25.094 2.408 -3.405 -0.360 N17 2KC 17 2KC C18 C18 C 0 1 Y N N 9.968 20.623 21.900 -1.425 -0.550 0.175 C18 2KC 18 2KC C19 C19 C 0 1 Y N N 11.342 20.413 21.871 -1.747 -1.051 1.429 C19 2KC 19 2KC C20 C20 C 0 1 Y N N 11.926 19.884 20.734 -3.007 -0.826 1.960 C20 2KC 20 2KC C21 C21 C 0 1 Y N N 11.152 19.549 19.628 -3.944 -0.099 1.238 C21 2KC 21 2KC C22 C22 C 0 1 Y N N 9.790 19.794 19.677 -3.622 0.399 -0.011 C22 2KC 22 2KC C23 C23 C 0 1 Y N N 9.189 20.336 20.785 -2.364 0.180 -0.541 C23 2KC 23 2KC O24 O24 O 0 1 N N N 13.287 19.773 20.717 -3.326 -1.315 3.187 O24 2KC 24 2KC C25 C25 C 0 1 N N N 13.047 23.852 27.270 4.696 3.816 -0.161 C25 2KC 25 2KC N26 N26 N 0 1 N N N 14.305 22.336 25.763 3.804 4.012 2.112 N26 2KC 26 2KC BR27 BR27 BR 0 0 N N N 8.701 19.417 18.159 -4.901 1.387 -0.992 BR27 2KC 27 2KC H28 H28 H 0 1 N N N 10.408 23.171 27.084 2.934 2.715 -1.673 H28 2KC 28 2KC H29 H29 H 0 1 N N N 9.754 21.647 26.394 1.249 2.287 -1.293 H29 2KC 29 2KC H30 H30 H 0 1 N N N 11.947 21.141 25.401 2.026 4.211 0.076 H30 2KC 30 2KC H31 H31 H 0 1 N N N 12.075 21.363 27.179 1.650 2.800 1.095 H31 2KC 31 2KC H32 H32 H 0 1 N N N 12.653 23.107 23.880 5.223 1.773 1.539 H32 2KC 32 2KC H33 H33 H 0 1 N N N 13.230 24.615 24.668 3.544 1.355 1.962 H33 2KC 33 2KC H34 H34 H 0 1 N N N 10.889 24.804 23.900 4.736 1.340 -0.849 H34 2KC 34 2KC H35 H35 H 0 1 N N N 11.027 24.953 25.685 4.375 -0.097 0.137 H35 2KC 35 2KC H36 H36 H 0 1 N N N 6.177 18.144 23.367 -0.113 -4.923 1.186 H36 2KC 36 2KC H37 H37 H 0 1 N N N 6.550 23.646 26.834 4.799 -1.825 -1.883 H37 2KC 37 2KC H38 H38 H 0 1 N N N 4.935 21.595 26.680 4.368 -4.184 -0.824 H38 2KC 38 2KC H39 H39 H 0 1 N N N 9.841 21.822 23.569 0.281 -0.084 -0.885 H39 2KC 39 2KC H40 H40 H 0 1 N N N 8.608 24.162 24.037 3.248 0.280 -2.477 H40 2KC 40 2KC H41 H41 H 0 1 N N N 8.722 24.429 25.809 1.513 0.146 -2.106 H41 2KC 41 2KC H42 H42 H 0 1 N N N 11.949 20.661 22.729 -1.017 -1.617 1.990 H42 2KC 42 2KC H43 H43 H 0 1 N N N 11.603 19.108 18.751 -4.927 0.073 1.650 H43 2KC 43 2KC H44 H44 H 0 1 N N N 8.128 20.536 20.791 -2.114 0.571 -1.517 H44 2KC 44 2KC H45 H45 H 0 1 N N N 13.638 20.046 21.557 -3.127 -0.711 3.915 H45 2KC 45 2KC H46 H46 H 0 1 N N N 13.329 23.237 28.138 4.382 4.836 -0.383 H46 2KC 46 2KC H47 H47 H 0 1 N N N 12.075 24.331 27.460 4.661 3.219 -1.072 H47 2KC 47 2KC H48 H48 H 0 1 N N N 13.812 24.626 27.105 5.714 3.825 0.228 H48 2KC 48 2KC H49 H49 H 0 1 N N N 14.258 21.734 24.966 3.456 4.945 1.949 H49 2KC 49 2KC H50 H50 H 0 1 N N N 14.583 21.807 26.565 4.739 4.036 2.492 H50 2KC 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 2KC BR27 C22 SING N N 1 2KC C21 C22 DOUB Y N 2 2KC C21 C20 SING Y N 3 2KC C22 C23 SING Y N 4 2KC O24 C20 SING N N 5 2KC C20 C19 DOUB Y N 6 2KC C23 C18 DOUB Y N 7 2KC C19 C18 SING Y N 8 2KC C18 N15 SING N N 9 2KC N15 C10 SING N N 10 2KC N9 C10 DOUB Y N 11 2KC N9 C8 SING Y N 12 2KC C10 C11 SING Y N 13 2KC C8 N7 DOUB Y N 14 2KC C11 N17 SING Y N 15 2KC C11 C12 DOUB Y N 16 2KC N7 N17 SING Y N 17 2KC C5 C6 SING N N 18 2KC C5 C4 SING N N 19 2KC C6 N1 SING N N 20 2KC N1 C16 SING N N 21 2KC N1 C2 SING N N 22 2KC C16 C12 SING N N 23 2KC N17 C14 SING Y N 24 2KC C12 C13 SING Y N 25 2KC N26 C4 SING N N 26 2KC C4 C3 SING N N 27 2KC C4 C25 SING N N 28 2KC C14 C13 DOUB Y N 29 2KC C3 C2 SING N N 30 2KC C2 H28 SING N N 31 2KC C2 H29 SING N N 32 2KC C3 H30 SING N N 33 2KC C3 H31 SING N N 34 2KC C5 H32 SING N N 35 2KC C5 H33 SING N N 36 2KC C6 H35 SING N N 37 2KC C6 H34 SING N N 38 2KC C8 H36 SING N N 39 2KC C13 H37 SING N N 40 2KC C14 H38 SING N N 41 2KC N15 H39 SING N N 42 2KC C16 H41 SING N N 43 2KC C16 H40 SING N N 44 2KC C19 H42 SING N N 45 2KC C21 H43 SING N N 46 2KC C23 H44 SING N N 47 2KC O24 H45 SING N N 48 2KC C25 H46 SING N N 49 2KC C25 H48 SING N N 50 2KC C25 H47 SING N N 51 2KC N26 H50 SING N N 52 2KC N26 H49 SING N N 53 # 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 2KC SMILES ACDLabs 12.01 "Brc1cc(cc(O)c1)Nc2ncnn3ccc(c23)CN4CCC(N)(C)CC4" 2KC InChI InChI 1.03 "InChI=1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)" 2KC InChIKey InChI 1.03 DBMRETDBROLHGL-UHFFFAOYSA-N 2KC SMILES_CANONICAL CACTVS 3.385 "CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23" 2KC SMILES CACTVS 3.385 "CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23" 2KC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N" 2KC SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)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 2KC "SYSTEMATIC NAME" ACDLabs 12.01 "3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol" 2KC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[5-[(4-azanyl-4-methyl-piperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromanyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2KC "Create component" 2013-11-18 RCSB 2KC "Initial release" 2014-02-05 RCSB #