data_K9A # _chem_comp.id K9A _chem_comp.name "5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-12 _chem_comp.pdbx_modified_date 2019-01-18 _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 362.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K9A _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 6N1S _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 K9A N7 N1 N 0 1 N N N 29.488 95.499 -71.174 7.928 1.674 0.422 N7 K9A 1 K9A C17 C1 C 0 1 Y N N 30.049 96.468 -71.934 6.647 1.169 0.257 C17 K9A 2 K9A N4 N2 N 0 1 Y N N 31.377 96.711 -71.830 5.724 1.445 1.165 N4 K9A 3 K9A C16 C2 C 0 1 Y N N 31.965 97.666 -72.571 4.488 0.982 1.044 C16 K9A 4 K9A N5 N3 N 0 1 Y N N 29.284 97.189 -72.788 6.378 0.429 -0.808 N5 K9A 5 K9A C18 C3 C 0 1 Y N N 29.836 98.165 -73.551 5.161 -0.066 -1.000 C18 K9A 6 K9A N6 N4 N 0 1 N N N 29.029 98.862 -74.392 4.885 -0.846 -2.114 N6 K9A 7 K9A C15 C4 C 0 1 Y N N 31.209 98.430 -73.463 4.163 0.199 -0.052 C15 K9A 8 K9A N3 N5 N 0 1 N N N 31.837 99.438 -74.234 2.863 -0.305 -0.216 N3 K9A 9 K9A C12 C5 C 0 1 N N N 31.550 99.510 -75.671 2.524 -1.248 0.858 C12 K9A 10 K9A C11 C6 C 0 1 N N N 32.813 99.705 -76.512 1.133 -1.834 0.600 C11 K9A 11 K9A C13 C7 C 0 1 N N N 32.725 100.395 -73.560 1.880 0.786 -0.285 C13 K9A 12 K9A C14 C8 C 0 1 N N N 33.616 101.110 -74.582 0.490 0.201 -0.543 C14 K9A 13 K9A N2 N6 N 0 1 N N N 33.893 100.133 -75.631 0.151 -0.743 0.531 N2 K9A 14 K9A C9 C9 C 0 1 Y N N 35.175 99.587 -75.811 -1.143 -1.244 0.368 C9 K9A 15 K9A C8 C10 C 0 1 Y N N 35.440 98.818 -76.946 -1.353 -2.616 0.298 C8 K9A 16 K9A C7 C11 C 0 1 Y N N 36.696 98.261 -77.150 -2.632 -3.115 0.136 C7 K9A 17 K9A C6 C12 C 0 1 Y N N 37.695 98.476 -76.205 -3.707 -2.254 0.043 C6 K9A 18 K9A C10 C13 C 0 1 Y N N 36.181 99.792 -74.867 -2.218 -0.373 0.280 C10 K9A 19 K9A C5 C14 C 0 1 Y N N 37.448 99.234 -75.056 -3.505 -0.877 0.112 C5 K9A 20 K9A C3 C15 C 0 1 Y N N 38.455 99.438 -74.113 -4.660 0.050 0.011 C3 K9A 21 K9A C2 C16 C 0 1 Y N N 39.733 98.891 -74.281 -4.477 1.434 0.071 C2 K9A 22 K9A N N7 N 0 1 Y N N 40.683 99.107 -73.351 -5.533 2.224 -0.023 N K9A 23 K9A C4 C17 C 0 1 Y N N 38.209 100.203 -72.970 -5.959 -0.437 -0.154 C4 K9A 24 K9A N1 N8 N 0 1 Y N N 39.181 100.395 -72.063 -6.959 0.424 -0.239 N1 K9A 25 K9A C1 C18 C 0 1 Y N N 40.414 99.854 -72.247 -6.743 1.722 -0.172 C1 K9A 26 K9A C C19 C 0 1 N N N 41.491 100.087 -71.218 -7.916 2.664 -0.275 C K9A 27 K9A H1 H1 H 0 1 N N N 28.508 95.449 -71.367 8.138 2.221 1.195 H1 K9A 28 K9A H2 H2 H 0 1 N N N 29.915 94.620 -71.387 8.615 1.477 -0.233 H2 K9A 29 K9A H3 H3 H 0 1 N N N 33.026 97.843 -72.476 3.742 1.213 1.791 H3 K9A 30 K9A H4 H4 H 0 1 N N N 28.091 98.524 -74.312 3.996 -1.212 -2.242 H4 K9A 31 K9A H5 H5 H 0 1 N N N 29.055 99.832 -74.151 5.581 -1.024 -2.766 H5 K9A 32 K9A H6 H6 H 0 1 N N N 30.871 100.356 -75.853 3.259 -2.053 0.881 H6 K9A 33 K9A H7 H7 H 0 1 N N N 31.061 98.574 -75.980 2.527 -0.726 1.815 H7 K9A 34 K9A H8 H8 H 0 1 N N N 33.085 98.757 -76.999 1.138 -2.379 -0.344 H8 K9A 35 K9A H9 H9 H 0 1 N N N 32.633 100.473 -77.279 0.868 -2.512 1.411 H9 K9A 36 K9A H10 H10 H 0 1 N N N 33.359 99.856 -72.841 1.876 1.331 0.659 H10 K9A 37 K9A H11 H11 H 0 1 N N N 32.116 101.140 -73.026 2.146 1.464 -1.096 H11 K9A 38 K9A H12 H12 H 0 1 N N N 34.553 101.438 -74.108 -0.245 1.006 -0.566 H12 K9A 39 K9A H13 H13 H 0 1 N N N 33.092 101.982 -75.001 0.487 -0.321 -1.500 H13 K9A 40 K9A H14 H14 H 0 1 N N N 34.659 98.654 -77.674 -0.516 -3.294 0.370 H14 K9A 41 K9A H15 H15 H 0 1 N N N 36.895 97.669 -78.031 -2.790 -4.182 0.083 H15 K9A 42 K9A H16 H16 H 0 1 N N N 38.676 98.051 -76.361 -4.704 -2.648 -0.084 H16 K9A 43 K9A H17 H17 H 0 1 N N N 35.980 100.384 -73.987 -2.057 0.694 0.338 H17 K9A 44 K9A H18 H18 H 0 1 N N N 39.957 98.297 -75.155 -3.489 1.852 0.194 H18 K9A 45 K9A H19 H19 H 0 1 N N N 37.234 100.641 -72.815 -6.143 -1.499 -0.210 H19 K9A 46 K9A H20 H20 H 0 1 N N N 42.415 99.579 -71.532 -8.085 2.920 -1.321 H20 K9A 47 K9A H21 H21 H 0 1 N N N 41.680 101.166 -71.123 -8.805 2.181 0.129 H21 K9A 48 K9A H22 H22 H 0 1 N N N 41.164 99.686 -70.247 -7.705 3.570 0.292 H22 K9A 49 # 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 K9A C7 C8 DOUB Y N 1 K9A C7 C6 SING Y N 2 K9A C8 C9 SING Y N 3 K9A C11 C12 SING N N 4 K9A C11 N2 SING N N 5 K9A C6 C5 DOUB Y N 6 K9A C9 N2 SING N N 7 K9A C9 C10 DOUB Y N 8 K9A C12 N3 SING N N 9 K9A N2 C14 SING N N 10 K9A C5 C10 SING Y N 11 K9A C5 C3 SING N N 12 K9A C14 C13 SING N N 13 K9A N6 C18 SING N N 14 K9A C2 C3 DOUB Y N 15 K9A C2 N SING Y N 16 K9A N3 C13 SING N N 17 K9A N3 C15 SING N N 18 K9A C3 C4 SING Y N 19 K9A C18 C15 DOUB Y N 20 K9A C18 N5 SING Y N 21 K9A C15 C16 SING Y N 22 K9A N C1 DOUB Y N 23 K9A C4 N1 DOUB Y N 24 K9A N5 C17 DOUB Y N 25 K9A C16 N4 DOUB Y N 26 K9A C1 N1 SING Y N 27 K9A C1 C SING N N 28 K9A C17 N4 SING Y N 29 K9A C17 N7 SING N N 30 K9A N7 H1 SING N N 31 K9A N7 H2 SING N N 32 K9A C16 H3 SING N N 33 K9A N6 H4 SING N N 34 K9A N6 H5 SING N N 35 K9A C12 H6 SING N N 36 K9A C12 H7 SING N N 37 K9A C11 H8 SING N N 38 K9A C11 H9 SING N N 39 K9A C13 H10 SING N N 40 K9A C13 H11 SING N N 41 K9A C14 H12 SING N N 42 K9A C14 H13 SING N N 43 K9A C8 H14 SING N N 44 K9A C7 H15 SING N N 45 K9A C6 H16 SING N N 46 K9A C10 H17 SING N N 47 K9A C2 H18 SING N N 48 K9A C4 H19 SING N N 49 K9A C H20 SING N N 50 K9A C H21 SING N N 51 K9A C H22 SING N N 52 # 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 K9A SMILES ACDLabs 12.01 "Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C" K9A InChI InChI 1.03 "InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)" K9A InChIKey InChI 1.03 NLZHOJOCWCLWFT-UHFFFAOYSA-N K9A SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N" K9A SMILES CACTVS 3.385 "Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N" K9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N" K9A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)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 K9A "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine" K9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-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 K9A "Create component" 2018-11-12 RCSB K9A "Initial release" 2019-01-23 RCSB #