data_2K7 # _chem_comp.id 2K7 _chem_comp.name "N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2013-12-13 _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 435.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2K7 _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 4NKA _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 2K7 C1 C1 C 0 1 Y N N 84.159 2.818 12.957 2.001 5.029 0.781 C1 2K7 1 2K7 C2 C2 C 0 1 Y N N 84.004 3.075 11.587 2.864 4.000 1.223 C2 2K7 2 2K7 C3 C3 C 0 1 Y N N 85.029 3.861 11.249 3.276 3.403 0.079 C3 2K7 3 2K7 N6 N6 N 0 1 Y N N 88.416 -1.003 9.973 1.054 -4.711 0.281 N6 2K7 4 2K7 C7 C7 C 0 1 Y N N 85.123 0.498 6.797 5.387 -2.581 -0.290 C7 2K7 5 2K7 C8 C8 C 0 1 Y N N 85.880 0.802 7.958 3.997 -2.533 -0.167 C8 2K7 6 2K7 C9 C9 C 0 1 Y N N 87.631 0.018 9.638 1.881 -3.648 0.106 C9 2K7 7 2K7 C10 C10 C 0 1 Y N N 87.750 1.107 10.546 1.125 -2.521 0.206 C10 2K7 8 2K7 C11 C11 C 0 1 Y N N 88.694 0.701 11.454 -0.195 -2.910 0.448 C11 2K7 9 2K7 C12 C12 C 0 1 N N N 89.146 1.378 12.682 -1.369 -1.982 0.626 C12 2K7 10 2K7 C13 C13 C 0 1 N N N 88.142 1.228 13.867 -2.469 -2.354 -0.371 C13 2K7 11 2K7 C14 C14 C 0 1 Y N N 88.627 1.942 15.084 -3.643 -1.426 -0.193 C14 2K7 12 2K7 C15 C15 C 0 1 Y N N 89.391 1.255 16.045 -4.651 -1.751 0.695 C15 2K7 13 2K7 C16 C16 C 0 1 Y N N 89.865 1.896 17.186 -5.729 -0.903 0.863 C16 2K7 14 2K7 C19 C19 C 0 1 Y N N 88.340 3.298 15.251 -3.707 -0.248 -0.914 C19 2K7 15 2K7 C20 C20 C 0 1 N N N 87.287 5.860 16.388 -3.769 2.040 -2.354 C20 2K7 16 2K7 C21 C21 C 0 1 N N N 91.424 4.381 18.367 -7.866 0.711 1.238 C21 2K7 17 2K7 O2 O2 O 0 1 N N N 90.040 4.002 18.415 -6.863 1.112 0.303 O2 2K7 18 2K7 C17 C17 C 0 1 Y N N 89.568 3.252 17.369 -5.802 0.276 0.139 C17 2K7 19 2K7 C18 C18 C 0 1 Y N N 88.801 3.962 16.386 -4.785 0.607 -0.751 C18 2K7 20 2K7 O1 O1 O 0 1 N N N 88.588 5.316 16.652 -4.849 1.766 -1.459 O1 2K7 21 2K7 N5 N5 N 0 1 Y N N 89.052 -0.558 11.124 -0.240 -4.217 0.493 N5 2K7 22 2K7 N4 N4 N 0 1 N N N 86.800 -0.122 8.493 3.253 -3.702 -0.132 N4 2K7 23 2K7 C6 C6 C 0 1 Y N N 84.216 1.468 6.379 6.088 -1.391 -0.315 C6 2K7 24 2K7 N2 N2 N 0 1 Y N N 84.062 2.659 7.039 5.426 -0.247 -0.221 N2 2K7 25 2K7 N3 N3 N 0 1 Y N N 85.749 1.986 8.613 3.397 -1.350 -0.084 N3 2K7 26 2K7 C5 C5 C 0 1 Y N N 84.813 2.855 8.140 4.107 -0.231 -0.106 C5 2K7 27 2K7 N1 N1 N 0 1 N N N 84.627 4.023 8.803 3.452 0.985 -0.011 N1 2K7 28 2K7 C4 C4 C 0 1 N N N 85.427 4.471 9.960 4.218 2.233 -0.039 C4 2K7 29 2K7 O O O 0 1 Y N N 85.804 4.093 12.353 2.681 4.059 -0.927 O 2K7 30 2K7 N N N 0 1 Y N N 85.213 3.402 13.437 1.979 4.956 -0.519 N 2K7 31 2K7 C C C 0 1 N N N 83.279 1.998 13.852 1.251 6.011 1.643 C 2K7 32 2K7 H1 H1 H 0 1 N N N 83.219 2.713 10.940 3.132 3.748 2.239 H1 2K7 33 2K7 H2 H2 H 0 1 N N N 88.522 -1.881 9.507 1.312 -5.646 0.259 H2 2K7 34 2K7 H3 H3 H 0 1 N N N 85.244 -0.435 6.267 5.903 -3.527 -0.360 H3 2K7 35 2K7 H4 H4 H 0 1 N N N 87.215 2.045 10.525 1.482 -1.505 0.115 H4 2K7 36 2K7 H5 H5 H 0 1 N N N 90.112 0.947 12.984 -1.754 -2.074 1.642 H5 2K7 37 2K7 H6 H6 H 0 1 N N N 89.274 2.449 12.465 -1.050 -0.955 0.449 H6 2K7 38 2K7 H7 H7 H 0 1 N N N 87.170 1.649 13.569 -2.084 -2.262 -1.387 H7 2K7 39 2K7 H8 H8 H 0 1 N N N 88.023 0.160 14.102 -2.788 -3.381 -0.195 H8 2K7 40 2K7 H9 H9 H 0 1 N N N 89.614 0.209 15.894 -4.595 -2.671 1.260 H9 2K7 41 2K7 H10 H10 H 0 1 N N N 90.451 1.358 17.916 -6.516 -1.160 1.557 H10 2K7 42 2K7 H11 H11 H 0 1 N N N 87.765 3.828 14.506 -2.916 0.006 -1.604 H11 2K7 43 2K7 H12 H12 H 0 1 N N N 87.277 6.929 16.646 -3.703 1.246 -3.098 H12 2K7 44 2K7 H13 H13 H 0 1 N N N 87.048 5.738 15.321 -3.945 2.992 -2.855 H13 2K7 45 2K7 H14 H14 H 0 1 N N N 86.538 5.329 16.994 -2.836 2.091 -1.793 H14 2K7 46 2K7 H15 H15 H 0 1 N N N 91.673 4.975 19.259 -8.291 -0.243 0.928 H15 2K7 47 2K7 H16 H16 H 0 1 N N N 92.051 3.477 18.342 -7.420 0.607 2.227 H16 2K7 48 2K7 H17 H17 H 0 1 N N N 91.609 4.981 17.464 -8.653 1.465 1.272 H17 2K7 49 2K7 H18 H18 H 0 1 N N N 86.879 -0.990 8.003 3.688 -4.558 -0.273 H18 2K7 50 2K7 H19 H19 H 0 1 N N N 83.613 1.275 5.504 7.164 -1.393 -0.409 H19 2K7 51 2K7 H20 H20 H 0 1 N N N 84.728 4.741 8.114 2.486 1.010 0.075 H20 2K7 52 2K7 H21 H21 H 0 1 N N N 86.480 4.217 9.769 4.766 2.302 -0.979 H21 2K7 53 2K7 H22 H22 H 0 1 N N N 85.323 5.562 10.049 4.922 2.247 0.793 H22 2K7 54 2K7 H23 H23 H 0 1 N N N 83.684 2.008 14.875 0.276 5.597 1.900 H23 2K7 55 2K7 H24 H24 H 0 1 N N N 82.264 2.422 13.856 1.817 6.201 2.554 H24 2K7 56 2K7 H25 H25 H 0 1 N N N 83.243 0.963 13.482 1.117 6.945 1.097 H25 2K7 57 # 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 2K7 C6 C7 DOUB Y N 1 2K7 C6 N2 SING Y N 2 2K7 C7 C8 SING Y N 3 2K7 N2 C5 DOUB Y N 4 2K7 C8 N4 SING N N 5 2K7 C8 N3 DOUB Y N 6 2K7 C5 N3 SING Y N 7 2K7 C5 N1 SING N N 8 2K7 N4 C9 SING N N 9 2K7 N1 C4 SING N N 10 2K7 C9 N6 SING Y N 11 2K7 C9 C10 DOUB Y N 12 2K7 C4 C3 SING N N 13 2K7 N6 N5 SING Y N 14 2K7 C10 C11 SING Y N 15 2K7 N5 C11 DOUB Y N 16 2K7 C3 C2 DOUB Y N 17 2K7 C3 O SING Y N 18 2K7 C11 C12 SING N N 19 2K7 C2 C1 SING Y N 20 2K7 O N SING Y N 21 2K7 C12 C13 SING N N 22 2K7 C1 N DOUB Y N 23 2K7 C1 C SING N N 24 2K7 C13 C14 SING N N 25 2K7 C14 C19 DOUB Y N 26 2K7 C14 C15 SING Y N 27 2K7 C19 C18 SING Y N 28 2K7 C15 C16 DOUB Y N 29 2K7 C18 O1 SING N N 30 2K7 C18 C17 DOUB Y N 31 2K7 C20 O1 SING N N 32 2K7 C16 C17 SING Y N 33 2K7 C17 O2 SING N N 34 2K7 C21 O2 SING N N 35 2K7 C2 H1 SING N N 36 2K7 N6 H2 SING N N 37 2K7 C7 H3 SING N N 38 2K7 C10 H4 SING N N 39 2K7 C12 H5 SING N N 40 2K7 C12 H6 SING N N 41 2K7 C13 H7 SING N N 42 2K7 C13 H8 SING N N 43 2K7 C15 H9 SING N N 44 2K7 C16 H10 SING N N 45 2K7 C19 H11 SING N N 46 2K7 C20 H12 SING N N 47 2K7 C20 H13 SING N N 48 2K7 C20 H14 SING N N 49 2K7 C21 H15 SING N N 50 2K7 C21 H16 SING N N 51 2K7 C21 H17 SING N N 52 2K7 N4 H18 SING N N 53 2K7 C6 H19 SING N N 54 2K7 N1 H20 SING N N 55 2K7 C4 H21 SING N N 56 2K7 C4 H22 SING N N 57 2K7 C H23 SING N N 58 2K7 C H24 SING N N 59 2K7 C H25 SING N N 60 # 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 2K7 SMILES ACDLabs 12.01 "O(c1ccc(cc1OC)CCc2nnc(c2)Nc3nc(ncc3)NCc4onc(c4)C)C" 2K7 InChI InChI 1.03 "InChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28)" 2K7 InChIKey InChI 1.03 YLSKPWFLSHNDEO-UHFFFAOYSA-N 2K7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC" 2K7 SMILES CACTVS 3.385 "COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC" 2K7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CNc2nccc(n2)Nc3cc(n[nH]3)CCc4ccc(c(c4)OC)OC" 2K7 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)CNc2nccc(n2)Nc3cc(n[nH]3)CCc4ccc(c(c4)OC)OC" # 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 2K7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine" 2K7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]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 2K7 "Create component" 2013-11-14 RCSB 2K7 "Initial release" 2013-12-18 RCSB #