data_YAM # _chem_comp.id YAM _chem_comp.name "N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F3 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-22 _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 507.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YAM _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 3BZ3 _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 YAM C35 C35 C 0 1 N N N 7.206 1.749 8.434 -3.799 0.298 -1.767 C35 YAM 1 YAM C34 C34 C 0 1 N N N 6.477 4.494 10.538 -5.928 -2.571 -1.715 C34 YAM 2 YAM N2 N2 N 0 1 Y N N 14.279 3.801 6.773 2.284 0.688 -0.372 N2 YAM 3 YAM C7 C7 C 0 1 Y N N 13.914 4.904 7.401 1.612 1.761 -0.762 C7 YAM 4 YAM C6 C6 C 0 1 Y N N 12.584 5.275 7.452 0.267 1.861 -0.465 C6 YAM 5 YAM C13 C13 C 0 1 Y N N 7.982 4.155 6.218 -3.770 0.083 1.517 C13 YAM 6 YAM C20 C20 C 0 1 Y N N 7.096 3.932 7.273 -4.694 -0.127 0.498 C20 YAM 7 YAM C21 C21 C 0 1 Y N N 11.798 -0.235 2.601 6.556 -1.469 0.076 C21 YAM 8 YAM C8 C8 C 0 1 N N N 12.236 6.540 8.210 -0.529 3.067 -0.893 C8 YAM 9 YAM C18 C18 C 0 1 Y N N 6.244 5.339 5.087 -5.564 0.839 2.890 C18 YAM 10 YAM C16 C16 C 0 1 Y N N 11.764 1.041 4.644 4.440 -2.608 0.151 C16 YAM 11 YAM C19 C19 C 0 1 Y N N 5.410 5.074 6.156 -6.424 0.612 1.835 C19 YAM 12 YAM O33 O33 O 0 1 N N N 8.767 5.054 9.268 -4.174 -2.837 0.277 O33 YAM 13 YAM S31 S31 S 0 1 N N N 8.025 3.948 9.760 -4.286 -2.254 -1.014 S31 YAM 14 YAM O32 O32 O 0 1 N N N 8.622 2.885 10.482 -3.278 -2.449 -1.997 O32 YAM 15 YAM N30 N30 N 0 1 N N N 7.476 3.192 8.395 -4.266 -0.623 -0.728 N30 YAM 16 YAM C17 C17 C 0 1 Y N N 7.545 4.856 5.108 -4.210 0.571 2.734 C17 YAM 17 YAM N1 N1 N 0 1 Y N N 5.843 4.386 7.203 -5.977 0.140 0.686 N1 YAM 18 YAM C12 C12 C 0 1 N N N 9.397 3.644 6.257 -2.311 -0.223 1.300 C12 YAM 19 YAM N10 N10 N 0 1 N N N 10.295 4.668 6.803 -1.686 0.876 0.560 N10 YAM 20 YAM C5 C5 C 0 1 Y N N 11.657 4.438 6.796 -0.339 0.819 0.241 C5 YAM 21 YAM F29 F29 F 0 1 N N N 11.312 6.282 9.218 -1.572 2.663 -1.734 F29 YAM 22 YAM F28 F28 F 0 1 N N N 11.733 7.528 7.371 -1.059 3.701 0.236 F28 YAM 23 YAM F27 F27 F 0 1 N N N 13.397 7.062 8.778 0.305 3.957 -1.578 F27 YAM 24 YAM N4 N4 N 0 1 Y N N 12.103 3.347 6.171 0.395 -0.229 0.601 N4 YAM 25 YAM C3 C3 C 0 1 Y N N 13.389 3.032 6.178 1.683 -0.286 0.296 C3 YAM 26 YAM N9 N9 N 0 1 N N N 13.888 1.931 5.510 2.421 -1.392 0.686 N9 YAM 27 YAM C11 C11 C 0 1 Y N N 13.149 1.195 4.573 3.805 -1.417 0.482 C11 YAM 28 YAM C14 C14 C 0 1 Y N N 13.849 0.627 3.514 4.552 -0.252 0.610 C14 YAM 29 YAM C22 C22 C 0 1 Y N N 13.181 -0.089 2.551 5.913 -0.284 0.408 C22 YAM 30 YAM C23 C23 C 0 1 N N N 13.652 -0.814 1.311 6.985 0.780 0.468 C23 YAM 31 YAM C15 C15 C 0 1 Y N N 11.089 0.332 3.664 5.804 -2.636 -0.051 C15 YAM 32 YAM N25 N25 N 0 1 N N N 11.359 -0.952 1.489 7.928 -1.249 -0.070 N25 YAM 33 YAM C24 C24 C 0 1 N N N 12.374 -1.354 0.705 8.261 0.037 0.135 C24 YAM 34 YAM O26 O26 O 0 1 N N N 12.276 -2.002 -0.320 9.375 0.512 0.071 O26 YAM 35 YAM H35 H35 H 0 1 N N N 7.138 1.360 7.407 -2.735 0.492 -1.629 H35 YAM 36 YAM H35A H35A H 0 0 N N N 8.022 1.238 8.967 -3.961 -0.149 -2.748 H35A YAM 37 YAM H35B H35B H 0 0 N N N 6.256 1.568 8.957 -4.351 1.235 -1.699 H35B YAM 38 YAM H34 H34 H 0 1 N N N 6.630 4.604 11.622 -6.693 -2.275 -0.998 H34 YAM 39 YAM H34A H34A H 0 0 N N N 6.173 5.461 10.110 -6.049 -1.995 -2.633 H34A YAM 40 YAM H34B H34B H 0 0 N N N 5.691 3.747 10.353 -6.030 -3.633 -1.937 H34B YAM 41 YAM H7 H7 H 0 1 N N N 14.661 5.521 7.878 2.111 2.549 -1.306 H7 YAM 42 YAM H18 H18 H 0 1 N N N 5.888 5.915 4.245 -5.940 1.221 3.828 H18 YAM 43 YAM H16 H16 H 0 1 N N N 11.216 1.476 5.466 3.863 -3.515 0.051 H16 YAM 44 YAM H19 H19 H 0 1 N N N 4.391 5.432 6.138 -7.478 0.818 1.952 H19 YAM 45 YAM H17 H17 H 0 1 N N N 8.206 5.025 4.271 -3.517 0.740 3.544 H17 YAM 46 YAM H12 H12 H 0 1 N N N 9.440 2.749 6.894 -1.816 -0.339 2.264 H12 YAM 47 YAM H12A H12A H 0 0 N N N 9.716 3.397 5.234 -2.214 -1.147 0.729 H12A YAM 48 YAM HN10 HN10 H 0 0 N N N 10.145 5.494 6.259 -2.216 1.644 0.293 HN10 YAM 49 YAM HN9 HN9 H 0 1 N N N 14.826 1.644 5.705 1.977 -2.148 1.101 HN9 YAM 50 YAM H14 H14 H 0 1 N N N 14.920 0.749 3.449 4.065 0.677 0.868 H14 YAM 51 YAM H23 H23 H 0 1 N N N 14.169 -0.133 0.619 6.793 1.558 -0.270 H23 YAM 52 YAM H23A H23A H 0 0 N N N 14.383 -1.605 1.534 7.041 1.209 1.469 H23A YAM 53 YAM H15 H15 H 0 1 N N N 10.017 0.217 3.721 6.290 -3.565 -0.308 H15 YAM 54 YAM HN25 HN25 H 0 0 N N N 10.397 -1.145 1.296 8.567 -1.943 -0.297 HN25 YAM 55 # 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 YAM N30 C35 SING N N 1 YAM C35 H35 SING N N 2 YAM C35 H35A SING N N 3 YAM C35 H35B SING N N 4 YAM S31 C34 SING N N 5 YAM C34 H34 SING N N 6 YAM C34 H34A SING N N 7 YAM C34 H34B SING N N 8 YAM C3 N2 DOUB Y N 9 YAM N2 C7 SING Y N 10 YAM C7 C6 DOUB Y N 11 YAM C7 H7 SING N N 12 YAM C5 C6 SING Y N 13 YAM C6 C8 SING N N 14 YAM C17 C13 DOUB Y N 15 YAM C13 C12 SING N N 16 YAM C13 C20 SING Y N 17 YAM N1 C20 DOUB Y N 18 YAM C20 N30 SING N N 19 YAM N25 C21 SING N N 20 YAM C22 C21 DOUB Y N 21 YAM C21 C15 SING Y N 22 YAM F28 C8 SING N N 23 YAM C8 F27 SING N N 24 YAM C8 F29 SING N N 25 YAM C18 C17 SING Y N 26 YAM C18 C19 DOUB Y N 27 YAM C18 H18 SING N N 28 YAM C15 C16 DOUB Y N 29 YAM C11 C16 SING Y N 30 YAM C16 H16 SING N N 31 YAM C19 N1 SING Y N 32 YAM C19 H19 SING N N 33 YAM O33 S31 DOUB N N 34 YAM N30 S31 SING N N 35 YAM S31 O32 DOUB N N 36 YAM C17 H17 SING N N 37 YAM C12 N10 SING N N 38 YAM C12 H12 SING N N 39 YAM C12 H12A SING N N 40 YAM C5 N10 SING N N 41 YAM N10 HN10 SING N N 42 YAM N4 C5 DOUB Y N 43 YAM N4 C3 SING Y N 44 YAM N9 C3 SING N N 45 YAM C11 N9 SING N N 46 YAM N9 HN9 SING N N 47 YAM C14 C11 DOUB Y N 48 YAM C22 C14 SING Y N 49 YAM C14 H14 SING N N 50 YAM C23 C22 SING N N 51 YAM C24 C23 SING N N 52 YAM C23 H23 SING N N 53 YAM C23 H23A SING N N 54 YAM C15 H15 SING N N 55 YAM C24 N25 SING N N 56 YAM N25 HN25 SING N N 57 YAM O26 C24 DOUB N N 58 # 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 YAM SMILES ACDLabs 10.04 "O=S(=O)(N(c1ncccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C" YAM SMILES_CANONICAL CACTVS 3.341 "CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O" YAM SMILES CACTVS 3.341 "CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O" YAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C" YAM SMILES "OpenEye OEToolkits" 1.5.0 "CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C" YAM InChI InChI 1.03 "InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)" YAM InChIKey InChI 1.03 MZDKLVOWGIOKTN-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 YAM "SYSTEMATIC NAME" ACDLabs 10.04 "N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide" YAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YAM "Create component" 2008-01-22 RCSB YAM "Modify aromatic_flag" 2011-06-04 RCSB YAM "Modify descriptor" 2011-06-04 RCSB #