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 
# 
