data_2C6
# 
_chem_comp.id                                    2C6 
_chem_comp.name                                  "3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-19 
_chem_comp.pdbx_modified_date                    2013-12-20 
_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                        475.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2C6 
_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        4MSG 
_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 
2C6 N1  N1  N 0 1 N N N -1.039  43.035 29.975 7.735   -1.182 0.364  N1  2C6 1  
2C6 C9  C9  C 0 1 N N N 0.256   42.560 29.924 8.675   -0.208 0.360  C9  2C6 2  
2C6 O1  O1  O 0 1 N N N 0.609   41.587 30.572 9.854   -0.468 0.510  O1  2C6 3  
2C6 C10 C10 C 0 1 Y N N 1.214   43.259 29.093 8.217   1.174  0.166  C10 2C6 4  
2C6 C11 C11 C 0 1 Y N N 2.598   42.849 28.906 9.106   2.248  0.145  C11 2C6 5  
2C6 C15 C15 C 0 1 Y N N 3.477   43.606 28.004 8.627   3.516  -0.039 C15 2C6 6  
2C6 C16 C16 C 0 1 Y N N 2.958   44.780 27.268 7.267   3.743  -0.205 C16 2C6 7  
2C6 C17 C17 C 0 1 Y N N 1.568   45.197 27.447 6.374   2.710  -0.189 C17 2C6 8  
2C6 C7  C7  C 0 1 Y N N 0.669   44.446 28.332 6.832   1.402  -0.003 C7  2C6 9  
2C6 N2  N2  N 0 1 N N N -0.674  44.803 28.493 5.986   0.353  0.020  N2  2C6 10 
2C6 C8  C8  C 0 1 N N N -1.504  44.118 29.262 6.417   -0.873 0.189  C8  2C6 11 
2C6 S1  S1  S 0 1 N N N -3.233  44.500 29.394 5.238   -2.182 0.205  S1  2C6 12 
2C6 C18 C18 C 0 1 Y N N -9.015  39.762 27.102 -5.293  -0.073 -0.227 C18 2C6 13 
2C6 N4  N4  N 0 1 Y N N -8.564  38.609 26.627 -5.424  0.995  -0.963 N4  2C6 14 
2C6 N5  N5  N 0 1 Y N N -9.447  37.581 26.776 -6.642  1.406  -0.911 N5  2C6 15 
2C6 C19 C19 C 0 1 Y N N -10.506 38.218 27.398 -7.335  0.607  -0.134 C19 2C6 16 
2C6 C20 C20 C 0 1 Y N N -11.798 37.618 27.854 -8.773  0.729  0.191  C20 2C6 17 
2C6 O2  O2  O 0 1 Y N N -10.228 39.549 27.589 -6.494  -0.348 0.310  O2  2C6 18 
2C6 C21 C21 C 0 1 Y N N -12.053 36.170 27.707 -9.380  -0.195 1.042  C21 2C6 19 
2C6 C22 C22 C 0 1 Y N N -13.303 35.580 28.164 -10.721 -0.075 1.341  C22 2C6 20 
2C6 C23 C23 C 0 1 Y N N -14.327 36.416 28.771 -11.465 0.958  0.798  C23 2C6 21 
2C6 C24 C24 C 0 1 Y N N -14.107 37.855 28.932 -10.869 1.877  -0.047 C24 2C6 22 
2C6 C25 C25 C 0 1 Y N N -12.843 38.454 28.472 -9.527  1.772  -0.349 C25 2C6 23 
2C6 C1  C1  C 0 1 N N N -6.290  42.244 28.043 -2.232  -2.178 -1.158 C1  2C6 24 
2C6 C2  C2  C 0 1 N N N -5.960  42.701 26.621 -1.169  -1.275 -0.528 C2  2C6 25 
2C6 C3  C3  C 0 1 N N N -7.183  42.789 25.705 -1.673  -0.757 0.821  C3  2C6 26 
2C6 C4  C4  C 0 1 N N N -8.014  41.510 25.716 -2.961  0.042  0.610  C4  2C6 27 
2C6 C5  C5  C 0 1 N N N -8.372  41.064 27.134 -4.024  -0.860 -0.020 C5  2C6 28 
2C6 C6  C6  C 0 1 N N N -7.184  40.990 28.096 -3.520  -1.378 -1.368 C6  2C6 29 
2C6 C12 C12 C 0 1 N N N -3.503  45.799 28.146 3.714   -1.237 -0.044 C12 2C6 30 
2C6 C13 C13 C 0 1 N N N -3.304  45.306 26.681 2.519   -2.192 -0.066 C13 2C6 31 
2C6 C14 C14 C 0 1 N N N -3.992  43.955 26.537 1.251   -1.405 -0.273 C14 2C6 32 
2C6 O3  O3  O 0 1 N N N -3.321  42.947 26.353 1.298   -0.199 -0.391 O3  2C6 33 
2C6 N3  N3  N 0 1 N N N -5.336  43.998 26.664 0.064   -2.041 -0.327 N3  2C6 34 
2C6 H1  H1  H 0 1 N N N -1.685  42.559 30.572 8.000   -2.107 0.489  H1  2C6 35 
2C6 H2  H2  H 0 1 N N N 2.980   41.986 29.432 10.165  2.080  0.274  H2  2C6 36 
2C6 H3  H3  H 0 1 N N N 4.506   43.304 27.878 9.314   4.349  -0.055 H3  2C6 37 
2C6 H4  H4  H 0 1 N N N 3.605   45.328 26.599 6.910   4.753  -0.349 H4  2C6 38 
2C6 H5  H5  H 0 1 N N N 1.199   46.066 26.923 5.319   2.901  -0.319 H5  2C6 39 
2C6 H6  H6  H 0 1 N N N -11.301 35.540 27.254 -8.801  -1.002 1.465  H6  2C6 40 
2C6 H7  H7  H 0 1 N N N -13.470 34.519 28.052 -11.193 -0.790 1.999  H7  2C6 41 
2C6 H8  H8  H 0 1 N N N -15.254 35.973 29.105 -12.514 1.047  1.035  H8  2C6 42 
2C6 H9  H9  H 0 1 N N N -14.868 38.473 29.386 -11.455 2.681  -0.467 H9  2C6 43 
2C6 H10 H10 H 0 1 N N N -12.680 39.515 28.588 -9.062  2.493  -1.005 H10 2C6 44 
2C6 H11 H11 H 0 1 N N N -5.347  42.021 28.564 -1.873  -2.547 -2.118 H11 2C6 45 
2C6 H12 H12 H 0 1 N N N -6.810  43.064 28.560 -2.432  -3.020 -0.496 H12 2C6 46 
2C6 H13 H13 H 0 1 N N N -5.258  41.976 26.184 -0.970  -0.433 -1.189 H13 2C6 47 
2C6 H14 H14 H 0 1 N N N -6.841  42.979 24.677 -1.873  -1.600 1.482  H14 2C6 48 
2C6 H15 H15 H 0 1 N N N -7.816  43.624 26.041 -0.916  -0.115 1.269  H15 2C6 49 
2C6 H16 H16 H 0 1 N N N -8.944  41.687 25.155 -3.320  0.411  1.571  H16 2C6 50 
2C6 H17 H17 H 0 1 N N N -7.438  40.710 25.228 -2.761  0.885  -0.051 H17 2C6 51 
2C6 H18 H18 H 0 1 N N N -9.085  41.796 27.542 -4.224  -1.703 0.642  H18 2C6 52 
2C6 H19 H19 H 0 1 N N N -7.568  40.876 29.120 -3.320  -0.535 -2.029 H19 2C6 53 
2C6 H20 H20 H 0 1 N N N -6.574  40.113 27.834 -4.277  -2.021 -1.817 H20 2C6 54 
2C6 H21 H21 H 0 1 N N N -2.794  46.618 28.337 3.593   -0.522 0.770  H21 2C6 55 
2C6 H22 H22 H 0 1 N N N -4.532  46.173 28.250 3.769   -0.702 -0.992 H22 2C6 56 
2C6 H23 H23 H 0 1 N N N -2.230  45.202 26.465 2.640   -2.907 -0.880 H23 2C6 57 
2C6 H24 H24 H 0 1 N N N -3.750  46.028 25.981 2.464   -2.727 0.882  H24 2C6 58 
2C6 H25 H25 H 0 1 N N N -5.849  44.849 26.777 0.026   -3.005 -0.232 H25 2C6 59 
# 
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 
2C6 C3  C4  SING N N 1  
2C6 C3  C2  SING N N 2  
2C6 C4  C5  SING N N 3  
2C6 O3  C14 DOUB N N 4  
2C6 C14 N3  SING N N 5  
2C6 C14 C13 SING N N 6  
2C6 C2  N3  SING N N 7  
2C6 C2  C1  SING N N 8  
2C6 N4  N5  SING Y N 9  
2C6 N4  C18 DOUB Y N 10 
2C6 C13 C12 SING N N 11 
2C6 N5  C19 DOUB Y N 12 
2C6 C18 C5  SING N N 13 
2C6 C18 O2  SING Y N 14 
2C6 C5  C6  SING N N 15 
2C6 C16 C17 DOUB Y N 16 
2C6 C16 C15 SING Y N 17 
2C6 C19 O2  SING Y N 18 
2C6 C19 C20 SING N N 19 
2C6 C17 C7  SING Y N 20 
2C6 C21 C20 DOUB Y N 21 
2C6 C21 C22 SING Y N 22 
2C6 C20 C25 SING Y N 23 
2C6 C15 C11 DOUB Y N 24 
2C6 C1  C6  SING N N 25 
2C6 C12 S1  SING N N 26 
2C6 C22 C23 DOUB Y N 27 
2C6 C7  N2  SING N N 28 
2C6 C7  C10 DOUB Y N 29 
2C6 C25 C24 DOUB Y N 30 
2C6 N2  C8  DOUB N N 31 
2C6 C23 C24 SING Y N 32 
2C6 C11 C10 SING Y N 33 
2C6 C10 C9  SING N N 34 
2C6 C8  S1  SING N N 35 
2C6 C8  N1  SING N N 36 
2C6 C9  N1  SING N N 37 
2C6 C9  O1  DOUB N N 38 
2C6 N1  H1  SING N N 39 
2C6 C11 H2  SING N N 40 
2C6 C15 H3  SING N N 41 
2C6 C16 H4  SING N N 42 
2C6 C17 H5  SING N N 43 
2C6 C21 H6  SING N N 44 
2C6 C22 H7  SING N N 45 
2C6 C23 H8  SING N N 46 
2C6 C24 H9  SING N N 47 
2C6 C25 H10 SING N N 48 
2C6 C1  H11 SING N N 49 
2C6 C1  H12 SING N N 50 
2C6 C2  H13 SING N N 51 
2C6 C3  H14 SING N N 52 
2C6 C3  H15 SING N N 53 
2C6 C4  H16 SING N N 54 
2C6 C4  H17 SING N N 55 
2C6 C5  H18 SING N N 56 
2C6 C6  H19 SING N N 57 
2C6 C6  H20 SING N N 58 
2C6 C12 H21 SING N N 59 
2C6 C12 H22 SING N N 60 
2C6 C13 H23 SING N N 61 
2C6 C13 H24 SING N N 62 
2C6 N3  H25 SING N N 63 
# 
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 
2C6 SMILES           ACDLabs              12.01 "O=C4c5ccccc5N=C(SCCC(=O)NC3CCC(c1nnc(o1)c2ccccc2)CC3)N4"                                                                                                                              
2C6 InChI            InChI                1.03  "InChI=1S/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)/t17-,18-" 
2C6 InChIKey         InChI                1.03  IOMJPRIMVDNEHH-IYARVYRRSA-N                                                                                                                                                            
2C6 SMILES_CANONICAL CACTVS               3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@H]3CC[C@@H](CC3)c4oc(nn4)c5ccccc5"                                                                                                                     
2C6 SMILES           CACTVS               3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)c4oc(nn4)c5ccccc5"                                                                                                                        
2C6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccccc5C(=O)N4"                                                                                                                            
2C6 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)C3CCC(CC3)NC(=O)CCSC4=Nc5ccccc5C(=O)N4"                                                                                                                            
# 
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 
2C6 "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide" 
2C6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-oxidanylidene-3H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2C6 "Create component" 2013-09-19 RCSB 
2C6 "Initial release"  2013-12-25 RCSB 
# 
