data_1IG # _chem_comp.id 1IG _chem_comp.name "N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 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 2006-02-21 _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 414.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1IG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G1N _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 1IG C1 C1 C 0 1 Y N N 24.897 71.671 79.008 3.166 -0.327 -1.343 C1 1IG 1 1IG N1 N1 N 0 1 Y N N 25.834 72.387 78.362 4.450 -0.004 -1.239 N1 1IG 2 1IG C2 C2 C 0 1 Y N N 25.935 73.673 78.706 5.136 -0.298 -0.144 C2 1IG 3 1IG N2 N2 N 0 1 Y N N 25.176 74.276 79.640 4.580 -0.920 0.885 N2 1IG 4 1IG C3 C3 C 0 1 Y N N 24.225 73.571 80.303 3.305 -1.276 0.861 C3 1IG 5 1IG C4 C4 C 0 1 Y N N 24.045 72.202 80.008 2.544 -0.993 -0.270 C4 1IG 6 1IG N3 N3 N 0 1 N N N 24.806 70.369 78.649 2.454 -0.018 -2.488 N3 1IG 7 1IG N4 N4 N 0 1 N N N 26.848 74.430 78.096 6.472 0.055 -0.074 N4 1IG 8 1IG C5 C5 C 0 1 N N N 23.420 74.341 81.332 2.688 -1.983 2.040 C5 1IG 9 1IG C6 C6 C 0 1 N N N 24.104 74.377 82.692 2.112 -0.950 3.011 C6 1IG 10 1IG C7 C7 C 0 1 Y N N 21.708 71.289 80.273 0.750 -2.721 -0.342 C7 1IG 11 1IG C8 C8 C 0 1 Y N N 20.821 70.414 80.908 -0.582 -3.073 -0.405 C8 1IG 12 1IG C9 C9 C 0 1 Y N N 21.263 69.560 81.940 -1.563 -2.091 -0.467 C9 1IG 13 1IG C10 C10 C 0 1 Y N N 22.625 69.569 82.358 -1.210 -0.742 -0.466 C10 1IG 14 1IG C11 C11 C 0 1 Y N N 23.474 70.486 81.678 0.131 -0.388 -0.396 C11 1IG 15 1IG C12 C12 C 0 1 Y N N 23.044 71.318 80.662 1.113 -1.375 -0.339 C12 1IG 16 1IG S1 S1 S 0 1 N N N 20.031 68.526 82.636 -3.261 -2.557 -0.547 S1 1IG 17 1IG C14 C14 C 0 1 N N N 20.888 67.512 83.841 -3.996 -1.176 0.372 C14 1IG 18 1IG C15 C15 C 0 1 N N N 22.408 67.792 84.107 -3.442 0.121 -0.145 C15 1IG 19 1IG N5 N5 N 0 1 N N N 23.139 68.742 83.393 -2.173 0.264 -0.530 N5 1IG 20 1IG C16 C16 C 0 1 N N N 24.585 68.826 83.798 -1.764 1.569 -1.056 C16 1IG 21 1IG C17 C17 C 0 1 N N N 24.833 69.933 84.833 -1.265 2.448 0.093 C17 1IG 22 1IG N6 N6 N 0 1 N N N 26.109 70.591 84.567 -0.855 3.753 -0.433 N6 1IG 23 1IG C13 C13 C 0 1 N N N 26.703 71.384 85.483 -0.379 4.697 0.403 C13 1IG 24 1IG C19 C19 C 0 1 N N N 28.034 71.975 85.037 0.043 6.039 -0.138 C19 1IG 25 1IG C21 C21 C 0 1 N N N 20.752 66.033 83.429 -5.515 -1.192 0.188 C21 1IG 26 1IG C20 C20 C 0 1 N N N 20.117 67.784 85.137 -3.661 -1.317 1.859 C20 1IG 27 1IG O4 O4 O 0 1 N N N 22.933 67.114 84.983 -4.181 1.080 -0.215 O4 1IG 28 1IG O1 O1 O 0 1 N N N 26.259 71.631 86.588 -0.289 4.466 1.590 O1 1IG 29 1IG HN31 1HN3 H 0 0 N N N 24.784 70.299 77.652 2.892 0.437 -3.224 HN31 1IG 30 1IG HN32 2HN3 H 0 0 N N N 25.598 69.870 79.001 1.516 -0.258 -2.555 HN32 1IG 31 1IG HN41 1HN4 H 0 0 N N N 26.553 74.619 77.160 6.987 -0.153 0.721 HN41 1IG 32 1IG HN42 2HN4 H 0 0 N N N 26.953 75.291 78.593 6.893 0.511 -0.819 HN42 1IG 33 1IG H51 1H5 H 0 1 N N N 23.295 75.374 80.976 3.449 -2.575 2.548 H51 1IG 34 1IG H52 2H5 H 0 1 N N N 22.452 73.832 81.454 1.889 -2.639 1.692 H52 1IG 35 1IG H61 1H6 H 0 1 N N N 25.195 74.386 82.554 1.351 -0.358 2.502 H61 1IG 36 1IG H62 2H6 H 0 1 N N N 23.796 75.284 83.233 1.666 -1.462 3.863 H62 1IG 37 1IG H63 3H6 H 0 1 N N N 23.815 73.488 83.271 2.911 -0.294 3.358 H63 1IG 38 1IG H7 H7 H 0 1 N N N 21.358 71.939 79.485 1.510 -3.486 -0.294 H7 1IG 39 1IG H8 H8 H 0 1 N N N 19.785 70.392 80.604 -0.864 -4.116 -0.407 H8 1IG 40 1IG H11 H11 H 0 1 N N N 24.512 70.535 81.972 0.414 0.654 -0.388 H11 1IG 41 1IG H161 1H16 H 0 0 N N N 24.883 67.862 84.237 -0.963 1.432 -1.782 H161 1IG 42 1IG H162 2H16 H 0 0 N N N 25.176 69.062 82.901 -2.614 2.050 -1.538 H162 1IG 43 1IG H171 1H17 H 0 0 N N N 24.023 70.674 84.773 -2.066 2.585 0.820 H171 1IG 44 1IG H172 2H17 H 0 0 N N N 24.860 69.487 85.838 -0.414 1.967 0.576 H172 1IG 45 1IG HN6 HN6 H 0 1 N N N 26.554 70.450 83.683 -0.927 3.937 -1.382 HN6 1IG 46 1IG H191 1H19 H 0 0 N N N 28.025 72.117 83.946 -0.808 6.519 -0.621 H191 1IG 47 1IG H192 2H19 H 0 0 N N N 28.189 72.945 85.532 0.398 6.665 0.680 H192 1IG 48 1IG H193 3H19 H 0 0 N N N 28.849 71.289 85.311 0.843 5.902 -0.865 H193 1IG 49 1IG H211 1H21 H 0 0 N N N 20.720 65.959 82.332 -5.917 -2.133 0.564 H211 1IG 50 1IG H212 2H21 H 0 0 N N N 21.614 65.466 83.809 -5.956 -0.362 0.740 H212 1IG 51 1IG H213 3H21 H 0 0 N N N 19.825 65.619 83.852 -5.753 -1.091 -0.871 H213 1IG 52 1IG H201 1H20 H 0 0 N N N 20.823 67.849 85.978 -2.579 -1.306 1.990 H201 1IG 53 1IG H202 2H20 H 0 0 N N N 19.568 68.733 85.045 -4.102 -0.487 2.411 H202 1IG 54 1IG H203 3H20 H 0 0 N N N 19.406 66.965 85.319 -4.063 -2.258 2.234 H203 1IG 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 1IG C1 N1 SING Y N 1 1IG C1 C4 DOUB Y N 2 1IG C1 N3 SING N N 3 1IG N1 C2 DOUB Y N 4 1IG C2 N2 SING Y N 5 1IG C2 N4 SING N N 6 1IG N2 C3 DOUB Y N 7 1IG C3 C4 SING Y N 8 1IG C3 C5 SING N N 9 1IG C4 C12 SING Y N 10 1IG N3 HN31 SING N N 11 1IG N3 HN32 SING N N 12 1IG N4 HN41 SING N N 13 1IG N4 HN42 SING N N 14 1IG C5 C6 SING N N 15 1IG C5 H51 SING N N 16 1IG C5 H52 SING N N 17 1IG C6 H61 SING N N 18 1IG C6 H62 SING N N 19 1IG C6 H63 SING N N 20 1IG C7 C8 SING Y N 21 1IG C7 C12 DOUB Y N 22 1IG C7 H7 SING N N 23 1IG C8 C9 DOUB Y N 24 1IG C8 H8 SING N N 25 1IG C9 C10 SING Y N 26 1IG C9 S1 SING N N 27 1IG C10 C11 DOUB Y N 28 1IG C10 N5 SING N N 29 1IG C11 C12 SING Y N 30 1IG C11 H11 SING N N 31 1IG S1 C14 SING N N 32 1IG C14 C15 SING N N 33 1IG C14 C21 SING N N 34 1IG C14 C20 SING N N 35 1IG C15 N5 SING N N 36 1IG C15 O4 DOUB N N 37 1IG N5 C16 SING N N 38 1IG C16 C17 SING N N 39 1IG C16 H161 SING N N 40 1IG C16 H162 SING N N 41 1IG C17 N6 SING N N 42 1IG C17 H171 SING N N 43 1IG C17 H172 SING N N 44 1IG N6 C13 SING N N 45 1IG N6 HN6 SING N N 46 1IG C13 C19 SING N N 47 1IG C13 O1 DOUB N N 48 1IG C19 H191 SING N N 49 1IG C19 H192 SING N N 50 1IG C19 H193 SING N N 51 1IG C21 H211 SING N N 52 1IG C21 H212 SING N N 53 1IG C21 H213 SING N N 54 1IG C20 H201 SING N N 55 1IG C20 H202 SING N N 56 1IG C20 H203 SING N N 57 # 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 1IG SMILES ACDLabs 10.04 "O=C(NCCN1c3c(SC(C1=O)(C)C)ccc(c2c(nc(nc2N)N)CC)c3)C" 1IG SMILES_CANONICAL CACTVS 3.341 "CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCNC(C)=O)c3c2" 1IG SMILES CACTVS 3.341 "CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCNC(C)=O)c3c2" 1IG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(S3)(C)C)CCNC(=O)C" 1IG SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(S3)(C)C)CCNC(=O)C" 1IG InChI InChI 1.03 "InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)" 1IG InChIKey InChI 1.03 RMEVNJZCKDVVND-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 1IG "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl}acetamide" 1IG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1IG "Create component" 2006-02-21 RCSB 1IG "Modify aromatic_flag" 2011-06-04 RCSB 1IG "Modify descriptor" 2011-06-04 RCSB #