data_X9F # _chem_comp.id X9F _chem_comp.name "N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 380.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X9F _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 2X9F _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 X9F C7 C7 C 0 1 Y N N 13.607 6.254 11.844 0.078 -1.091 0.085 C7 X9F 1 X9F N2 N2 N 0 1 Y N N 14.426 5.238 12.181 -0.344 -2.320 -0.172 N2 X9F 2 X9F C8 C8 C 0 1 Y N N 13.882 4.072 12.541 0.515 -3.294 -0.436 C8 X9F 3 X9F C9 C9 C 0 1 Y N N 12.535 3.866 12.578 1.868 -3.017 -0.443 C9 X9F 4 X9F C10 C10 C 0 1 Y N N 11.745 4.947 12.222 2.283 -1.712 -0.169 C10 X9F 5 X9F N3 N3 N 0 1 N N N 10.338 4.817 12.231 3.631 -1.389 -0.165 N3 X9F 6 X9F C11 C11 C 0 1 Y N N 9.715 3.651 12.700 4.040 -0.107 0.203 C11 X9F 7 X9F C12 C12 C 0 1 Y N N 9.611 3.376 14.052 3.218 0.689 0.979 C12 X9F 8 X9F C13 C13 C 0 1 Y N N 9.018 2.229 14.548 3.620 1.965 1.348 C13 X9F 9 X9F C14 C14 C 0 1 Y N N 8.463 1.277 13.722 4.841 2.460 0.949 C14 X9F 10 X9F C15 C15 C 0 1 Y N N 8.561 1.556 12.373 5.688 1.679 0.167 C15 X9F 11 X9F N4 N4 N 0 1 Y N N 8.121 0.843 11.291 6.932 1.881 -0.374 N4 X9F 12 X9F N5 N5 N 0 1 Y N N 8.425 1.430 10.116 7.293 0.725 -1.077 N5 X9F 13 X9F C16 C16 C 0 1 Y N N 9.058 2.571 10.435 6.341 -0.158 -0.990 C16 X9F 14 X9F C17 C17 C 0 1 Y N N 9.169 2.695 11.847 5.293 0.382 -0.208 C17 X9F 15 X9F N6 N6 N 0 1 Y N N 12.271 6.122 11.859 1.366 -0.785 0.088 N6 X9F 16 X9F C1 C1 C 0 1 N N N 15.981 12.277 12.403 -6.116 2.320 0.865 C1 X9F 17 X9F S1 S1 S 0 1 N N N 14.929 12.519 11.044 -5.728 1.253 -0.551 S1 X9F 18 X9F O1 O1 O 0 1 N N N 15.715 12.505 9.818 -6.837 0.423 -0.867 O1 X9F 19 X9F O2 O2 O 0 1 N N N 14.060 13.655 11.318 -5.054 1.991 -1.561 O2 X9F 20 X9F C2 C2 C 0 1 Y N N 13.889 11.066 10.983 -4.510 0.137 0.061 C2 X9F 21 X9F C3 C3 C 0 1 Y N N 12.551 11.206 10.685 -4.895 -1.059 0.636 C3 X9F 22 X9F C4 C4 C 0 1 Y N N 11.748 10.085 10.642 -3.942 -1.938 1.117 C4 X9F 23 X9F C5 C5 C 0 1 Y N N 12.288 8.837 10.894 -2.601 -1.623 1.024 C5 X9F 24 X9F C6 C6 C 0 1 Y N N 13.626 8.700 11.201 -2.210 -0.422 0.446 C6 X9F 25 X9F N1 N1 N 0 1 N N N 14.227 7.451 11.460 -0.853 -0.099 0.350 N1 X9F 26 X9F C18 C18 C 0 1 Y N N 14.434 9.823 11.237 -3.170 0.456 -0.041 C18 X9F 27 X9F H1 H1 H 0 1 N N N 15.221 7.415 11.357 -0.562 0.819 0.470 H1 X9F 28 X9F H8 H8 H 0 1 N N N 14.537 3.258 12.814 0.161 -4.293 -0.643 H8 X9F 29 X9F H9 H9 H 0 1 N N N 12.109 2.917 12.868 2.589 -3.793 -0.655 H9 X9F 30 X9F H3 H3 H 0 1 N N N 9.775 5.572 11.896 4.290 -2.054 -0.419 H3 X9F 31 X9F H12 H12 H 0 1 N N N 10.012 4.092 14.754 2.257 0.315 1.299 H12 X9F 32 X9F H13 H13 H 0 1 N N N 8.989 2.075 15.617 2.967 2.576 1.953 H13 X9F 33 X9F H14 H14 H 0 1 N N N 7.989 0.383 14.099 5.142 3.455 1.243 H14 X9F 34 X9F H4 H4 H 0 1 N N N 7.626 -0.023 11.364 7.468 2.684 -0.286 H4 X9F 35 X9F H16 H16 H 0 1 N N N 9.429 3.291 9.721 6.351 -1.141 -1.437 H16 X9F 36 X9F H11C H11C H 0 0 N N N 17.024 12.226 12.056 -6.496 1.712 1.685 H11C X9F 37 X9F H12C H12C H 0 0 N N N 15.870 13.115 13.106 -5.213 2.840 1.186 H12C X9F 38 X9F H13C H13C H 0 0 N N N 15.716 11.336 12.908 -6.871 3.050 0.573 H13C X9F 39 X9F HA HA H 0 1 N N N 12.135 12.183 10.487 -5.944 -1.309 0.710 HA X9F 40 X9F H18 H18 H 0 1 N N N 15.486 9.728 11.463 -2.869 1.389 -0.494 H18 X9F 41 X9F HB HB H 0 1 N N N 10.697 10.182 10.411 -4.247 -2.872 1.567 HB X9F 42 X9F H5 H5 H 0 1 N N N 11.657 7.962 10.850 -1.857 -2.309 1.401 H5 X9F 43 # 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 X9F C7 N2 SING Y N 1 X9F C7 N6 DOUB Y N 2 X9F C7 N1 SING N N 3 X9F N2 C8 DOUB Y N 4 X9F C8 C9 SING Y N 5 X9F C9 C10 DOUB Y N 6 X9F C10 N3 SING N N 7 X9F C10 N6 SING Y N 8 X9F N3 C11 SING N N 9 X9F C11 C12 SING Y N 10 X9F C11 C17 DOUB Y N 11 X9F C12 C13 DOUB Y N 12 X9F C13 C14 SING Y N 13 X9F C14 C15 DOUB Y N 14 X9F C15 N4 SING Y N 15 X9F C15 C17 SING Y N 16 X9F N4 N5 SING Y N 17 X9F N5 C16 DOUB Y N 18 X9F C16 C17 SING Y N 19 X9F C1 S1 SING N N 20 X9F S1 O1 DOUB N N 21 X9F S1 O2 DOUB N N 22 X9F S1 C2 SING N N 23 X9F C2 C3 SING Y N 24 X9F C2 C18 DOUB Y N 25 X9F C3 C4 DOUB Y N 26 X9F C4 C5 SING Y N 27 X9F C5 C6 DOUB Y N 28 X9F C6 N1 SING N N 29 X9F C6 C18 SING Y N 30 X9F N1 H1 SING N N 31 X9F C8 H8 SING N N 32 X9F C9 H9 SING N N 33 X9F N3 H3 SING N N 34 X9F C12 H12 SING N N 35 X9F C13 H13 SING N N 36 X9F C14 H14 SING N N 37 X9F N4 H4 SING N N 38 X9F C16 H16 SING N N 39 X9F C1 H11C SING N N 40 X9F C1 H12C SING N N 41 X9F C1 H13C SING N N 42 X9F C3 HA SING N N 43 X9F C18 H18 SING N N 44 X9F C4 HB SING N N 45 X9F C5 H5 SING N N 46 # 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 X9F SMILES ACDLabs 10.04 "O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cnn4)C" X9F SMILES_CANONICAL CACTVS 3.352 "C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1" X9F SMILES CACTVS 3.352 "C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1" X9F SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cn[nH]4" X9F SMILES "OpenEye OEToolkits" 1.6.1 "CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cn[nH]4" X9F InChI InChI 1.03 "InChI=1S/C18H16N6O2S/c1-27(25,26)13-5-2-4-12(10-13)21-18-19-9-8-17(23-18)22-15-6-3-7-16-14(15)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23)" X9F InChIKey InChI 1.03 FIWCLCRWDUELGO-UHFFFAOYSA-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 X9F "SYSTEMATIC NAME" ACDLabs 10.04 "N~4~-1H-indazol-4-yl-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine" X9F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N'-(1H-indazol-4-yl)-N-(3-methylsulfonylphenyl)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 X9F "Create component" 2010-03-17 EBI X9F "Modify aromatic_flag" 2011-06-04 RCSB X9F "Modify descriptor" 2011-06-04 RCSB #