data_534 # _chem_comp.id 534 _chem_comp.name "5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-22 _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 515.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 534 _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 4ANX _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 534 C26 C26 C 0 1 N N N 48.434 15.552 32.929 2.933 -5.752 0.076 C26 534 1 534 C25 C25 C 0 1 N N N 48.399 17.073 32.909 3.193 -4.829 -1.116 C25 534 2 534 C27 C27 C 0 1 N N N 49.024 17.586 31.606 1.907 -4.673 -1.930 C27 534 3 534 C12 C12 C 0 1 Y N N 46.931 17.545 33.054 3.640 -3.479 -0.618 C12 534 4 534 C13 C13 C 0 1 Y N N 46.498 18.208 34.201 4.878 -2.984 -0.985 C13 534 5 534 C14 C14 C 0 1 Y N N 45.175 18.638 34.332 5.293 -1.748 -0.532 C14 534 6 534 C11 C11 C 0 1 Y N N 45.989 17.316 32.045 2.807 -2.737 0.200 C11 534 7 534 C10 C10 C 0 1 Y N N 44.656 17.736 32.180 3.211 -1.500 0.660 C10 534 8 534 C5 C5 C 0 1 Y N N 44.247 18.399 33.328 4.460 -0.998 0.298 C5 534 9 534 C3 C3 C 0 1 Y N N 42.956 18.853 33.495 4.900 0.329 0.789 C3 534 10 534 N1 N1 N 0 1 Y N N 42.774 20.170 33.389 6.146 0.505 1.211 N1 534 11 534 C2 C2 C 0 1 Y N N 41.591 20.732 33.540 6.535 1.691 1.648 C2 534 12 534 C1 C1 C 0 1 Y N N 40.486 19.946 33.797 5.648 2.751 1.669 C1 534 13 534 N2 N2 N 0 1 Y N N 40.658 18.637 33.909 4.403 2.590 1.251 N2 534 14 534 C4 C4 C 0 1 Y N N 41.866 18.039 33.780 4.002 1.409 0.804 C4 534 15 534 N3 N3 N 0 1 N N N 41.955 16.620 33.884 2.698 1.237 0.360 N3 534 16 534 C9 C9 C 0 1 N N N 43.079 15.958 34.613 2.459 1.995 -0.875 C9 534 17 534 C8 C8 C 0 1 N N N 42.798 14.499 34.994 1.076 1.639 -1.429 C8 534 18 534 C6 C6 C 0 1 N N N 40.878 15.835 33.197 1.734 1.604 1.406 C6 534 19 534 C7 C7 C 0 1 N N N 40.680 14.477 33.822 0.320 1.232 0.945 C7 534 20 534 N4 N4 N 0 1 N N N 42.008 13.862 33.923 0.079 1.849 -0.368 N4 534 21 534 S1 S1 S 0 1 N N N 41.923 12.207 34.042 -1.278 2.757 -0.644 S1 534 22 534 O1 O1 O 0 1 N N N 42.823 11.673 35.117 -1.715 3.221 0.626 O1 534 23 534 O2 O2 O 0 1 N N N 40.500 11.757 34.263 -0.967 3.626 -1.724 O2 534 24 534 C15 C15 C 0 1 Y N N 42.529 11.763 32.468 -2.528 1.662 -1.230 C15 534 25 534 C20 C20 C 0 1 Y N N 43.906 11.905 32.188 -3.375 1.040 -0.334 C20 534 26 534 C16 C16 C 0 1 Y N N 41.634 11.328 31.485 -2.662 1.431 -2.586 C16 534 27 534 C17 C17 C 0 1 Y N N 42.140 10.998 30.229 -3.642 0.573 -3.054 C17 534 28 534 C18 C18 C 0 1 Y N N 43.517 11.120 29.941 -4.491 -0.058 -2.167 C18 534 29 534 C19 C19 C 0 1 Y N N 44.408 11.580 30.922 -4.363 0.175 -0.799 C19 534 30 534 C21 C21 C 0 1 Y N N 45.770 11.698 30.636 -5.276 -0.496 0.159 C21 534 31 534 C22 C22 C 0 1 Y N N 46.447 12.901 30.805 -6.272 -1.367 -0.290 C22 534 32 534 N5 N5 N 0 1 Y N N 47.738 13.000 30.519 -7.065 -1.945 0.594 N5 534 33 534 C23 C23 C 0 1 Y N N 48.415 11.928 30.067 -6.925 -1.709 1.890 C23 534 34 534 N7 N7 N 0 1 N N N 49.711 12.033 29.785 -7.776 -2.335 2.784 N7 534 35 534 N6 N6 N 0 1 Y N N 47.788 10.750 29.886 -5.993 -0.890 2.355 N6 534 36 534 C24 C24 C 0 1 Y N N 46.501 10.615 30.160 -5.158 -0.278 1.534 C24 534 37 534 H261 H261 H 0 0 N N N 47.985 15.187 33.864 2.155 -5.322 0.706 H261 534 38 534 H262 H262 H 0 0 N N N 47.865 15.161 32.072 2.610 -6.729 -0.285 H262 534 39 534 H263 H263 H 0 0 N N N 49.477 15.208 32.864 3.850 -5.864 0.655 H263 534 40 534 H25 H25 H 0 1 N N N 48.980 17.458 33.760 3.972 -5.260 -1.746 H25 534 41 534 H271 H271 H 0 0 N N N 48.997 18.686 31.594 1.129 -4.242 -1.300 H271 534 42 534 H272 H272 H 0 0 N N N 50.067 17.244 31.540 2.092 -4.015 -2.779 H272 534 43 534 H273 H273 H 0 0 N N N 48.456 17.196 30.749 1.584 -5.649 -2.291 H273 534 44 534 H13 H13 H 0 1 N N N 47.198 18.393 35.003 5.522 -3.566 -1.628 H13 534 45 534 H11 H11 H 0 1 N N N 46.294 16.805 31.143 1.839 -3.126 0.480 H11 534 46 534 H14 H14 H 0 1 N N N 44.871 19.163 35.226 6.260 -1.363 -0.819 H14 534 47 534 H10 H10 H 0 1 N N N 43.947 17.542 31.388 2.560 -0.921 1.298 H10 534 48 534 H2 H2 H 0 1 N N N 41.487 21.804 33.463 7.549 1.831 1.990 H2 534 49 534 H1 H1 H 0 1 N N N 39.506 20.387 33.904 5.974 3.716 2.028 H1 534 50 534 H91C H91C H 0 0 N N N 43.971 15.983 33.970 2.501 3.063 -0.660 H91C 534 51 534 H92C H92C H 0 0 N N N 43.276 16.525 35.535 3.222 1.742 -1.611 H92C 534 52 534 H61C H61C H 0 0 N N N 39.934 16.396 33.261 1.970 1.066 2.324 H61C 534 53 534 H62C H62C H 0 0 N N N 41.155 15.702 32.141 1.786 2.677 1.589 H62C 534 54 534 H81C H81C H 0 0 N N N 43.750 13.961 35.119 0.845 2.281 -2.279 H81C 534 55 534 H82C H82C H 0 0 N N N 42.233 14.467 35.937 1.064 0.595 -1.741 H82C 534 56 534 H71C H71C H 0 0 N N N 40.233 14.581 34.822 0.236 0.148 0.861 H71C 534 57 534 H72C H72C H 0 0 N N N 40.024 13.861 33.190 -0.409 1.604 1.664 H72C 534 58 534 H20 H20 H 0 1 N N N 44.575 12.266 32.955 -3.271 1.224 0.725 H20 534 59 534 H16 H16 H 0 1 N N N 40.577 11.250 31.694 -2.001 1.923 -3.284 H16 534 60 534 H17 H17 H 0 1 N N N 41.467 10.643 29.463 -3.743 0.396 -4.114 H17 534 61 534 H18 H18 H 0 1 N N N 43.886 10.858 28.960 -5.255 -0.727 -2.533 H18 534 62 534 H22 H22 H 0 1 N N N 45.915 13.765 31.174 -6.392 -1.564 -1.345 H22 534 63 534 H24 H24 H 0 1 N N N 46.017 9.661 30.014 -4.397 0.385 1.920 H24 534 64 534 H71N H71N H 0 0 N N N 50.017 12.968 29.965 -8.463 -2.937 2.458 H71N 534 65 534 H72N H72N H 0 0 N N N 50.229 11.397 30.357 -7.686 -2.171 3.735 H72N 534 66 # 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 534 C26 C25 SING N N 1 534 C25 C27 SING N N 2 534 C25 C12 SING N N 3 534 C12 C13 SING Y N 4 534 C12 C11 DOUB Y N 5 534 C13 C14 DOUB Y N 6 534 C14 C5 SING Y N 7 534 C11 C10 SING Y N 8 534 C10 C5 DOUB Y N 9 534 C5 C3 SING N N 10 534 C3 N1 DOUB Y N 11 534 C3 C4 SING Y N 12 534 N1 C2 SING Y N 13 534 C2 C1 DOUB Y N 14 534 C1 N2 SING Y N 15 534 N2 C4 DOUB Y N 16 534 C4 N3 SING N N 17 534 N3 C9 SING N N 18 534 N3 C6 SING N N 19 534 C9 C8 SING N N 20 534 C8 N4 SING N N 21 534 C6 C7 SING N N 22 534 C7 N4 SING N N 23 534 N4 S1 SING N N 24 534 S1 O1 DOUB N N 25 534 S1 O2 DOUB N N 26 534 S1 C15 SING N N 27 534 C15 C20 SING Y N 28 534 C15 C16 DOUB Y N 29 534 C20 C19 DOUB Y N 30 534 C16 C17 SING Y N 31 534 C17 C18 DOUB Y N 32 534 C18 C19 SING Y N 33 534 C19 C21 SING N N 34 534 C21 C22 SING Y N 35 534 C21 C24 DOUB Y N 36 534 C22 N5 DOUB Y N 37 534 N5 C23 SING Y N 38 534 C23 N7 SING N N 39 534 C23 N6 DOUB Y N 40 534 N6 C24 SING Y N 41 534 C26 H261 SING N N 42 534 C26 H262 SING N N 43 534 C26 H263 SING N N 44 534 C25 H25 SING N N 45 534 C27 H271 SING N N 46 534 C27 H272 SING N N 47 534 C27 H273 SING N N 48 534 C13 H13 SING N N 49 534 C11 H11 SING N N 50 534 C14 H14 SING N N 51 534 C10 H10 SING N N 52 534 C2 H2 SING N N 53 534 C1 H1 SING N N 54 534 C9 H91C SING N N 55 534 C9 H92C SING N N 56 534 C6 H61C SING N N 57 534 C6 H62C SING N N 58 534 C8 H81C SING N N 59 534 C8 H82C SING N N 60 534 C7 H71C SING N N 61 534 C7 H72C SING N N 62 534 C20 H20 SING N N 63 534 C16 H16 SING N N 64 534 C17 H17 SING N N 65 534 C18 H18 SING N N 66 534 C22 H22 SING N N 67 534 C24 H24 SING N N 68 534 N7 H71N SING N N 69 534 N7 H72N SING N N 70 # 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 534 SMILES ACDLabs 12.01 "O=S(=O)(c2cc(c1cnc(nc1)N)ccc2)N5CCN(c3nccnc3c4ccc(cc4)C(C)C)CC5" 534 InChI InChI 1.03 "InChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32)" 534 InChIKey InChI 1.03 IVXKQJAJTVBVLV-UHFFFAOYSA-N 534 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5" 534 SMILES CACTVS 3.385 "CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5" 534 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)c1ccc(cc1)c2c(nccn2)N3CCN(CC3)S(=O)(=O)c4cccc(c4)c5cnc(nc5)N" 534 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)c1ccc(cc1)c2c(nccn2)N3CCN(CC3)S(=O)(=O)c4cccc(c4)c5cnc(nc5)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 534 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{3-[(4-{3-[4-(propan-2-yl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine" 534 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]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 534 "Create component" 2012-03-22 EBI 534 "Modify descriptor" 2014-09-05 RCSB #