data_7KW # _chem_comp.id 7KW _chem_comp.name "N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-23 _chem_comp.pdbx_modified_date 2014-09-05 _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 313.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KW _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 4C3F _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 7KW C1 C1 C 0 1 Y N N 20.639 6.242 53.962 1.562 3.727 0.056 C1 7KW 1 7KW C6 C6 C 0 1 Y N N 19.771 6.823 53.020 1.096 2.758 0.926 C6 7KW 2 7KW C5 C5 C 0 1 Y N N 20.001 8.130 52.539 1.640 1.490 0.907 C5 7KW 3 7KW C4 C4 C 0 1 Y N N 21.140 8.807 53.020 2.660 1.185 0.009 C4 7KW 4 7KW C3 C3 C 0 1 Y N N 21.996 8.250 53.981 3.126 2.165 -0.867 C3 7KW 5 7KW C2 C2 C 0 1 Y N N 21.761 6.951 54.433 2.575 3.430 -0.839 C2 7KW 6 7KW C7 C7 C 0 1 Y N N 21.435 10.211 52.601 3.249 -0.176 -0.016 C7 7KW 7 7KW C9 C9 C 0 1 Y N N 22.647 10.803 52.026 2.530 -1.398 0.019 C9 7KW 8 7KW C8 C8 C 0 1 Y N N 22.370 12.109 51.956 3.443 -2.411 -0.021 C8 7KW 9 7KW N2 N2 N 0 1 Y N N 21.158 12.321 52.421 4.670 -1.858 -0.079 N2 7KW 10 7KW N1 N1 N 0 1 Y N N 20.636 11.148 52.823 4.529 -0.465 -0.080 N1 7KW 11 7KW C10 C10 C 0 1 Y N N 23.926 10.163 51.482 1.058 -1.548 0.088 C10 7KW 12 7KW C14 C14 C 0 1 Y N N 23.954 8.820 51.144 0.479 -2.811 0.247 C14 7KW 13 7KW C13 C13 C 0 1 Y N N 25.143 8.295 50.559 -0.899 -2.901 0.307 C13 7KW 14 7KW N3 N3 N 0 1 Y N N 26.202 9.128 50.353 -1.626 -1.798 0.211 N3 7KW 15 7KW C12 C12 C 0 1 Y N N 26.154 10.426 50.675 -1.051 -0.613 0.060 C12 7KW 16 7KW N4 N4 N 0 1 N N N 27.259 11.181 50.424 -1.847 0.516 -0.035 N4 7KW 17 7KW C15 C15 C 0 1 Y N N 27.426 12.535 50.584 -3.239 0.387 -0.092 C15 7KW 18 7KW C20 C20 C 0 1 Y N N 26.508 13.372 51.213 -4.050 1.325 0.534 C20 7KW 19 7KW C19 C19 C 0 1 Y N N 26.775 14.734 51.356 -5.424 1.195 0.476 C19 7KW 20 7KW C18 C18 C 0 1 Y N N 27.967 15.296 50.886 -5.991 0.133 -0.204 C18 7KW 21 7KW N9 N9 N 0 1 Y N N 25.013 10.936 51.246 0.265 -0.481 0.004 N9 7KW 22 7KW C17 C17 C 0 1 Y N N 28.909 14.486 50.256 -5.186 -0.802 -0.828 C17 7KW 23 7KW C16 C16 C 0 1 Y N N 28.638 13.100 50.113 -3.812 -0.675 -0.779 C16 7KW 24 7KW H1 H1 H 0 1 N N N 20.444 5.244 54.327 1.131 4.717 0.071 H1 7KW 25 7KW H2 H2 H 0 1 N N N 22.436 6.492 55.140 2.935 4.190 -1.516 H2 7KW 26 7KW H6 H6 H 0 1 N N N 18.920 6.263 52.661 0.305 2.996 1.623 H6 7KW 27 7KW H3 H3 H 0 1 N N N 22.828 8.820 54.367 3.917 1.934 -1.565 H3 7KW 28 7KW H5 H5 H 0 1 N N N 19.331 8.593 51.830 1.275 0.735 1.588 H5 7KW 29 7KW HA HA H 0 1 N N N 20.700 13.209 52.468 5.509 -2.343 -0.116 HA 7KW 30 7KW H8 H8 H 0 1 N N N 23.036 12.870 51.577 3.222 -3.468 -0.009 H8 7KW 31 7KW H14 H14 H 0 1 N N N 23.097 8.187 51.319 1.094 -3.695 0.322 H14 7KW 32 7KW H13 H13 H 0 1 N N N 25.204 7.253 50.283 -1.379 -3.861 0.429 H13 7KW 33 7KW H4 H4 H 0 1 N N N 28.054 10.684 50.077 -1.440 1.396 -0.062 H4 7KW 34 7KW H20 H20 H 0 1 N N N 25.583 12.964 51.593 -3.608 2.154 1.066 H20 7KW 35 7KW H16 H16 H 0 1 N N N 29.369 12.464 49.636 -3.184 -1.403 -1.271 H16 7KW 36 7KW H19 H19 H 0 1 N N N 26.046 15.368 51.840 -6.056 1.923 0.962 H19 7KW 37 7KW H18 H18 H 0 1 N N N 28.156 16.352 51.011 -7.066 0.033 -0.248 H18 7KW 38 7KW H17 H17 H 0 1 N N N 29.831 14.906 49.882 -5.632 -1.631 -1.358 H17 7KW 39 # 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 7KW C1 C2 SING Y N 1 7KW C1 C6 DOUB Y N 2 7KW C2 C3 DOUB Y N 3 7KW C3 C4 SING Y N 4 7KW C4 C5 DOUB Y N 5 7KW C4 C7 SING N N 6 7KW C5 C6 SING Y N 7 7KW C7 C9 SING Y N 8 7KW C7 N1 DOUB Y N 9 7KW C9 C8 DOUB Y N 10 7KW C9 C10 SING N N 11 7KW C8 N2 SING Y N 12 7KW N2 N1 SING Y N 13 7KW C10 C14 DOUB Y N 14 7KW C10 N9 SING Y N 15 7KW C14 C13 SING Y N 16 7KW C13 N3 DOUB Y N 17 7KW N3 C12 SING Y N 18 7KW C12 N4 SING N N 19 7KW C12 N9 DOUB Y N 20 7KW N4 C15 SING N N 21 7KW C15 C20 SING Y N 22 7KW C15 C16 DOUB Y N 23 7KW C20 C19 DOUB Y N 24 7KW C19 C18 SING Y N 25 7KW C18 C17 DOUB Y N 26 7KW C17 C16 SING Y N 27 7KW C1 H1 SING N N 28 7KW C2 H2 SING N N 29 7KW C6 H6 SING N N 30 7KW C3 H3 SING N N 31 7KW C5 H5 SING N N 32 7KW N2 HA SING N N 33 7KW C8 H8 SING N N 34 7KW C14 H14 SING N N 35 7KW C13 H13 SING N N 36 7KW N4 H4 SING N N 37 7KW C20 H20 SING N N 38 7KW C16 H16 SING N N 39 7KW C19 H19 SING N N 40 7KW C18 H18 SING N N 41 7KW C17 H17 SING N N 42 # 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 7KW SMILES ACDLabs 12.01 "n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4" 7KW InChI InChI 1.03 "InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23)" 7KW InChIKey InChI 1.03 GHIDSWLDHRXNQM-UHFFFAOYSA-N 7KW SMILES_CANONICAL CACTVS 3.385 "[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4" 7KW SMILES CACTVS 3.385 "[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4" 7KW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4" 7KW SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4" # 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 7KW "SYSTEMATIC NAME" ACDLabs 12.01 "N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine" 7KW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KW "Create component" 2013-08-23 EBI 7KW "Other modification" 2013-08-30 EBI 7KW "Initial release" 2013-10-23 RCSB 7KW "Modify descriptor" 2014-09-05 RCSB #