data_4Q2 # _chem_comp.id 4Q2 _chem_comp.name "(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide" _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 2015-05-07 _chem_comp.pdbx_modified_date 2016-05-13 _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 4Q2 _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 4ZOP _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 4Q2 C1 C1 C 0 1 N N N -4.414 12.932 -17.421 3.727 -3.111 -0.172 C1 4Q2 1 4Q2 C2 C2 C 0 1 N N N -4.048 12.654 -15.979 2.447 -3.418 0.600 C2 4Q2 2 4Q2 C3 C3 C 0 1 Y N N -2.969 11.618 -15.792 1.390 -2.370 0.295 C3 4Q2 3 4Q2 C11 C4 C 0 1 Y N N -4.457 11.853 -19.744 5.453 -1.292 -0.049 C11 4Q2 4 4Q2 C13 C5 C 0 1 Y N N -3.010 10.209 -20.283 4.811 0.925 -0.017 C13 4Q2 5 4Q2 C15 C6 C 0 1 N N N 0.173 8.953 -13.691 -2.737 -0.431 -0.317 C15 4Q2 6 4Q2 C17 C7 C 0 1 N N S 1.768 7.570 -12.439 -4.952 0.692 -0.660 C17 4Q2 7 4Q2 C18 C8 C 0 1 N N R 2.373 7.708 -11.022 -6.411 0.192 -0.588 C18 4Q2 8 4Q2 C19 C9 C 0 1 N N N 1.273 8.412 -10.238 -6.300 -1.079 0.293 C19 4Q2 9 4Q2 C20 C10 C 0 1 N N N 0.675 9.382 -11.234 -4.928 -1.646 -0.149 C20 4Q2 10 4Q2 C22 C11 C 0 1 N N N 2.840 6.405 -10.385 -7.308 1.237 0.079 C22 4Q2 11 4Q2 C23 C12 C 0 1 N N N -2.368 9.349 -21.368 5.212 2.378 -0.009 C23 4Q2 12 4Q2 C24 C13 C 0 1 N N N -1.323 8.360 -20.846 4.657 3.053 1.246 C24 4Q2 13 4Q2 C25 C14 C 0 1 N N N -3.464 8.559 -22.095 6.739 2.485 -0.013 C25 4Q2 14 4Q2 C26 C15 C 0 1 N N N -1.659 10.271 -22.370 4.649 3.069 -1.252 C26 4Q2 15 4Q2 C27 C16 C 0 1 N N N 1.123 6.198 -12.698 -4.731 1.776 0.363 C27 4Q2 16 4Q2 C4 C17 C 0 1 Y N N -2.542 10.848 -16.839 1.747 -1.079 0.013 C4 4Q2 17 4Q2 S5 S1 S 0 1 Y N N -1.295 9.782 -16.311 0.295 -0.138 -0.247 S5 4Q2 18 4Q2 C6 C18 C 0 1 Y N N -1.434 10.469 -14.741 -0.665 -1.529 0.014 C6 4Q2 19 4Q2 N7 N1 N 0 1 Y N N -2.329 11.408 -14.608 0.088 -2.555 0.271 N7 4Q2 20 4Q2 N8 N2 N 0 1 N N N -0.714 10.034 -13.657 -2.050 -1.557 -0.041 N8 4Q2 21 4Q2 C9 C19 C 0 1 Y N N -3.010 10.959 -18.151 3.154 -0.659 -0.024 C9 4Q2 22 4Q2 C10 C20 C 0 1 Y N N -3.999 11.907 -18.448 4.127 -1.669 -0.064 C10 4Q2 23 4Q2 N12 N3 N 0 1 Y N N -3.990 11.019 -20.683 5.751 0.001 -0.025 N12 4Q2 24 4Q2 N14 N4 N 0 1 Y N N -2.503 10.115 -19.066 3.529 0.614 -0.014 N14 4Q2 25 4Q2 N16 N5 N 0 1 N N N 0.805 8.667 -12.510 -4.083 -0.458 -0.370 N16 4Q2 26 4Q2 O21 O1 O 0 1 N N N 0.396 8.312 -14.712 -2.141 0.610 -0.518 O21 4Q2 27 4Q2 O28 O2 O 0 1 N N N 1.745 5.327 -13.310 -4.190 1.515 1.416 O28 4Q2 28 4Q2 N29 N6 N 0 1 N N N -0.106 6.020 -12.253 -5.134 3.036 0.107 N29 4Q2 29 4Q2 H31 H1 H 0 1 N N N -3.949 13.889 -17.702 4.532 -3.732 0.221 H31 4Q2 30 4Q2 H30 H2 H 0 1 N N N -5.509 13.027 -17.472 3.573 -3.356 -1.223 H30 4Q2 31 4Q2 H33 H3 H 0 1 N N N -3.702 13.595 -15.526 2.076 -4.401 0.308 H33 4Q2 32 4Q2 H32 H4 H 0 1 N N N -4.952 12.306 -15.457 2.660 -3.417 1.668 H32 4Q2 33 4Q2 H35 H5 H 0 1 N N N -5.249 12.531 -20.025 6.236 -2.036 -0.055 H35 4Q2 34 4Q2 H36 H6 H 0 1 N N N 2.567 7.729 -13.178 -4.740 1.075 -1.658 H36 4Q2 35 4Q2 H37 H7 H 0 1 N N N 3.236 8.387 -11.088 -6.783 -0.055 -1.582 H37 4Q2 36 4Q2 H38 H8 H 0 1 N N N 1.691 8.948 -9.373 -6.293 -0.822 1.352 H38 4Q2 37 4Q2 H39 H9 H 0 1 N N N 0.517 7.691 -9.892 -7.103 -1.781 0.069 H39 4Q2 38 4Q2 H41 H10 H 0 1 N N N 1.237 10.327 -11.251 -4.504 -2.271 0.637 H41 4Q2 39 4Q2 H40 H11 H 0 1 N N N -0.380 9.587 -11.001 -5.032 -2.216 -1.072 H40 4Q2 40 4Q2 H42 H12 H 0 1 N N N 3.251 6.611 -9.386 -7.281 2.161 -0.498 H42 4Q2 41 4Q2 H43 H13 H 0 1 N N N 1.988 5.715 -10.296 -8.332 0.864 0.119 H43 4Q2 42 4Q2 H44 H14 H 0 1 N N N 3.618 5.948 -11.014 -6.952 1.429 1.091 H44 4Q2 43 4Q2 H46 H15 H 0 1 N N N -1.792 7.678 -20.122 5.058 2.561 2.132 H46 4Q2 44 4Q2 H47 H16 H 0 1 N N N -0.916 7.779 -21.687 4.947 4.104 1.252 H47 4Q2 45 4Q2 H45 H17 H 0 1 N N N -0.509 8.913 -20.355 3.570 2.977 1.249 H45 4Q2 46 4Q2 H49 H18 H 0 1 N N N -3.975 7.897 -21.380 7.140 1.992 0.872 H49 4Q2 47 4Q2 H50 H19 H 0 1 N N N -4.192 9.259 -22.531 7.134 2.003 -0.908 H50 4Q2 48 4Q2 H48 H20 H 0 1 N N N -3.011 7.955 -22.895 7.029 3.536 -0.008 H48 4Q2 49 4Q2 H53 H21 H 0 1 N N N -0.872 10.839 -21.853 4.939 4.120 -1.247 H53 4Q2 50 4Q2 H51 H22 H 0 1 N N N -1.208 9.665 -23.170 5.045 2.587 -2.146 H51 4Q2 51 4Q2 H52 H23 H 0 1 N N N -2.389 10.969 -22.806 3.562 2.992 -1.249 H52 4Q2 52 4Q2 H34 H24 H 0 1 N N N -0.830 10.519 -12.790 -2.525 -2.387 0.120 H34 4Q2 53 4Q2 H55 H25 H 0 1 N N N -0.572 5.149 -12.407 -5.567 3.246 -0.736 H55 4Q2 54 4Q2 H54 H26 H 0 1 N N N -0.571 6.756 -11.761 -4.992 3.735 0.765 H54 4Q2 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 4Q2 C26 C23 SING N N 1 4Q2 C25 C23 SING N N 2 4Q2 C23 C24 SING N N 3 4Q2 C23 C13 SING N N 4 4Q2 N12 C13 SING Y N 5 4Q2 N12 C11 DOUB Y N 6 4Q2 C13 N14 DOUB Y N 7 4Q2 C11 C10 SING Y N 8 4Q2 N14 C9 SING Y N 9 4Q2 C10 C9 DOUB Y N 10 4Q2 C10 C1 SING N N 11 4Q2 C9 C4 SING N N 12 4Q2 C1 C2 SING N N 13 4Q2 C4 S5 SING Y N 14 4Q2 C4 C3 DOUB Y N 15 4Q2 S5 C6 SING Y N 16 4Q2 C2 C3 SING N N 17 4Q2 C3 N7 SING Y N 18 4Q2 C6 N7 DOUB Y N 19 4Q2 C6 N8 SING N N 20 4Q2 O21 C15 DOUB N N 21 4Q2 C15 N8 SING N N 22 4Q2 C15 N16 SING N N 23 4Q2 O28 C27 DOUB N N 24 4Q2 C27 C17 SING N N 25 4Q2 C27 N29 SING N N 26 4Q2 N16 C17 SING N N 27 4Q2 N16 C20 SING N N 28 4Q2 C17 C18 SING N N 29 4Q2 C20 C19 SING N N 30 4Q2 C18 C22 SING N N 31 4Q2 C18 C19 SING N N 32 4Q2 C1 H31 SING N N 33 4Q2 C1 H30 SING N N 34 4Q2 C2 H33 SING N N 35 4Q2 C2 H32 SING N N 36 4Q2 C11 H35 SING N N 37 4Q2 C17 H36 SING N N 38 4Q2 C18 H37 SING N N 39 4Q2 C19 H38 SING N N 40 4Q2 C19 H39 SING N N 41 4Q2 C20 H41 SING N N 42 4Q2 C20 H40 SING N N 43 4Q2 C22 H42 SING N N 44 4Q2 C22 H43 SING N N 45 4Q2 C22 H44 SING N N 46 4Q2 C24 H46 SING N N 47 4Q2 C24 H47 SING N N 48 4Q2 C24 H45 SING N N 49 4Q2 C25 H49 SING N N 50 4Q2 C25 H50 SING N N 51 4Q2 C25 H48 SING N N 52 4Q2 C26 H53 SING N N 53 4Q2 C26 H51 SING N N 54 4Q2 C26 H52 SING N N 55 4Q2 N8 H34 SING N N 56 4Q2 N29 H55 SING N N 57 4Q2 N29 H54 SING 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 4Q2 SMILES ACDLabs 12.01 "C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(C)CC4)C(N)=O)=O" 4Q2 InChI InChI 1.03 "InChI=1S/C20H26N6O2S/c1-10-7-8-26(14(10)16(21)27)19(28)25-18-23-12-6-5-11-9-22-17(20(2,3)4)24-13(11)15(12)29-18/h9-10,14H,5-8H2,1-4H3,(H2,21,27)(H,23,25,28)/t10-,14+/m1/s1" 4Q2 InChIKey InChI 1.03 NUGMMEMSYIUTGA-YGRLFVJLSA-N 4Q2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCN([C@@H]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2" 4Q2 SMILES CACTVS 3.385 "C[CH]1CCN([CH]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2" 4Q2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3" 4Q2 SMILES "OpenEye OEToolkits" 1.9.2 "CC1CCN(C1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3" # 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 4Q2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide" 4Q2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3R)-N1-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methyl-pyrrolidine-1,2-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4Q2 "Create component" 2015-05-07 RCSB 4Q2 "Initial release" 2016-05-18 RCSB #