data_3MR
# 
_chem_comp.id                                    3MR 
_chem_comp.name                                  (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H42 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-31 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        502.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3MR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
3MR C1   C1   C 0 1 N N N 72.944 46.528 7.908  5.147  -0.681 1.538  C1   3MR 1  
3MR N2   N2   N 0 1 N N N 71.639 47.182 7.913  5.095  -0.359 0.110  N2   3MR 2  
3MR C3   C3   C 0 1 N N N 70.545 46.407 8.206  4.010  0.253  -0.404 C3   3MR 3  
3MR O4   O4   O 0 1 N N N 70.676 45.220 8.469  3.967  0.520  -1.587 O4   3MR 4  
3MR C5   C5   C 0 1 N N N 69.163 47.013 8.200  2.849  0.605  0.490  C5   3MR 5  
3MR C6   C6   C 0 1 N N N 68.071 46.097 8.724  1.757  1.286  -0.337 C6   3MR 6  
3MR C7   C7   C 0 1 N N S 66.782 46.628 8.082  0.578  1.644  0.570  C7   3MR 7  
3MR C9   C9   C 0 1 N N N 65.594 46.006 8.816  -0.460 2.434  -0.229 C9   3MR 8  
3MR C10  C10  C 0 1 N N N 64.397 46.859 8.424  -1.692 2.685  0.643  C10  3MR 9  
3MR C11  C11  C 0 1 N N N 63.095 46.350 9.018  -2.730 3.476  -0.156 C11  3MR 10 
3MR C12  C12  C 0 1 N N N 62.845 44.902 8.599  -2.129 4.815  -0.589 C12  3MR 11 
3MR C13  C13  C 0 1 N N N 64.059 44.091 9.032  -0.897 4.563  -1.461 C13  3MR 12 
3MR C14  C14  C 0 1 N N N 65.330 44.575 8.327  0.141  3.773  -0.661 C14  3MR 13 
3MR N15  N15  N 0 1 N N N 66.672 48.086 8.211  -0.033 0.415  1.084  N15  3MR 14 
3MR C16  C16  C 0 1 N N N 66.423 48.563 9.571  -0.509 -0.629 0.164  C16  3MR 15 
3MR C17  C17  C 0 1 Y N N 67.396 49.695 9.837  -1.831 -1.138 0.687  C17  3MR 16 
3MR C18  C18  C 0 1 Y N N 67.926 49.873 11.135 -2.760 -1.686 -0.168 C18  3MR 17 
3MR C19  C19  C 0 1 Y N N 68.810 50.927 11.386 -3.970 -2.151 0.330  C19  3MR 18 
3MR O20  O20  O 0 1 N N N 69.311 51.206 12.637 -4.888 -2.693 -0.514 O20  3MR 19 
3MR C21  C21  C 0 1 Y N N 70.518 50.675 12.998 -5.878 -1.888 -0.981 C21  3MR 20 
3MR C22  C22  C 0 1 Y N N 71.085 49.639 12.295 -6.821 -2.389 -1.868 C22  3MR 21 
3MR C23  C23  C 0 1 Y N N 72.290 49.113 12.684 -7.826 -1.568 -2.342 C23  3MR 22 
3MR C24  C24  C 0 1 Y N N 72.964 49.618 13.785 -7.893 -0.249 -1.934 C24  3MR 23 
3MR C25  C25  C 0 1 Y N N 72.397 50.647 14.463 -6.955 0.253  -1.050 C25  3MR 24 
3MR C26  C26  C 0 1 Y N N 71.181 51.187 14.106 -5.952 -0.565 -0.569 C26  3MR 25 
3MR C27  C27  C 0 1 Y N N 69.081 51.795 10.339 -4.245 -2.064 1.688  C27  3MR 26 
3MR C28  C28  C 0 1 Y N N 68.562 51.615 9.062  -3.318 -1.515 2.550  C28  3MR 27 
3MR C29  C29  C 0 1 Y N N 67.707 50.558 8.766  -2.101 -1.045 2.055  C29  3MR 28 
3MR N30  N30  N 0 1 N N N 67.208 50.336 7.474  -1.175 -0.495 2.901  N30  3MR 29 
3MR C31  C31  C 0 1 N N N 66.855 49.052 7.183  -0.169 0.211  2.438  C31  3MR 30 
3MR N32  N32  N 0 1 N N N 66.672 48.658 5.874  0.748  0.751  3.306  N32  3MR 31 
3MR C33  C33  C 0 1 N N N 71.537 48.623 7.668  6.224  -0.701 -0.759 C33  3MR 32 
3MR C34  C34  C 0 1 N N N 72.896 49.176 7.306  7.484  0.012  -0.264 C34  3MR 33 
3MR C35  C35  C 0 1 N N N 72.713 50.673 7.322  8.662  -0.346 -1.172 C35  3MR 34 
3MR C36  C36  C 0 1 N N N 71.879 50.928 6.066  8.888  -1.859 -1.143 C36  3MR 35 
3MR C37  C37  C 0 1 N N N 70.462 50.454 6.360  7.628  -2.572 -1.637 C37  3MR 36 
3MR C38  C38  C 0 1 N N N 70.594 48.960 6.523  6.449  -2.214 -0.730 C38  3MR 37 
3MR H11  1H1  H 0 1 N N N 73.268 46.363 6.870  5.585  0.155  2.084  H11  3MR 38 
3MR H12  2H1  H 0 1 N N N 73.676 47.167 8.424  4.137  -0.865 1.905  H12  3MR 39 
3MR H13  3H1  H 0 1 N N N 72.871 45.561 8.427  5.756  -1.572 1.688  H13  3MR 40 
3MR H51  1H5  H 0 1 N N N 69.186 47.909 8.838  2.450  -0.303 0.942  H51  3MR 41 
3MR H52  2H5  H 0 1 N N N 68.917 47.228 7.150  3.187  1.284  1.273  H52  3MR 42 
3MR H61  1H6  H 0 1 N N N 68.257 45.052 8.435  2.156  2.194  -0.790 H61  3MR 43 
3MR H62  2H6  H 0 1 N N N 68.019 46.098 9.823  1.419  0.608  -1.121 H62  3MR 44 
3MR H7   H7   H 0 1 N N N 66.795 46.367 7.013  0.933  2.250  1.404  H7   3MR 45 
3MR H9   H9   H 0 1 N N N 65.780 45.970 9.899  -0.750 1.864  -1.112 H9   3MR 46 
3MR H101 1H10 H 0 0 N N N 64.567 47.884 8.786  -2.120 1.732  0.951  H101 3MR 47 
3MR H102 2H10 H 0 0 N N N 64.303 46.819 7.329  -1.402 3.256  1.526  H102 3MR 48 
3MR H111 1H11 H 0 0 N N N 63.155 46.402 10.115 -3.019 2.906  -1.039 H111 3MR 49 
3MR H112 2H11 H 0 0 N N N 62.268 46.975 8.651  -3.607 3.655  0.465  H112 3MR 50 
3MR H121 1H12 H 0 0 N N N 61.937 44.517 9.086  -2.868 5.378  -1.158 H121 3MR 51 
3MR H122 2H12 H 0 0 N N N 62.698 44.832 7.511  -1.839 5.385  0.294  H122 3MR 52 
3MR H131 1H13 H 0 0 N N N 64.191 44.200 10.119 -1.187 3.993  -2.343 H131 3MR 53 
3MR H132 2H13 H 0 0 N N N 63.890 43.038 8.762  -0.469 5.517  -1.769 H132 3MR 54 
3MR H141 1H14 H 0 0 N N N 65.190 44.563 7.236  0.431  4.343  0.221  H141 3MR 55 
3MR H142 2H14 H 0 0 N N N 66.181 43.918 8.558  1.019  3.594  -1.282 H142 3MR 56 
3MR H161 1H16 H 0 0 N N N 65.388 48.922 9.664  -0.644 -0.209 -0.833 H161 3MR 57 
3MR H162 2H16 H 0 0 N N N 66.564 47.751 10.299 0.212  -1.445 0.126  H162 3MR 58 
3MR H18  H18  H 0 1 N N N 67.649 49.197 11.931 -2.548 -1.755 -1.225 H18  3MR 59 
3MR H22  H22  H 0 1 N N N 70.578 49.237 11.430 -6.768 -3.419 -2.188 H22  3MR 60 
3MR H23  H23  H 0 1 N N N 72.720 48.295 12.125 -8.559 -1.958 -3.033 H23  3MR 61 
3MR H24  H24  H 0 1 N N N 73.913 49.204 14.094 -8.679 0.391  -2.306 H24  3MR 62 
3MR H25  H25  H 0 1 N N N 72.918 51.058 15.315 -7.010 1.284  -0.734 H25  3MR 63 
3MR H26  H26  H 0 1 N N N 70.750 51.995 14.678 -5.222 -0.174 0.125  H26  3MR 64 
3MR H27  H27  H 0 1 N N N 69.721 52.645 10.523 -5.187 -2.427 2.071  H27  3MR 65 
3MR H28  H28  H 0 1 N N N 68.829 52.312 8.281  -3.534 -1.448 3.606  H28  3MR 66 
3MR H321 1H32 H 0 0 N N N 66.421 47.690 5.854  1.451  1.329  2.970  H321 3MR 67 
3MR H322 2H32 H 0 0 N N N 66.774 49.247 5.072  0.693  0.554  4.254  H322 3MR 68 
3MR H33  H33  H 0 1 N N N 71.145 49.068 8.595  6.005  -0.387 -1.780 H33  3MR 69 
3MR H341 1H34 H 0 0 N N N 73.659 48.862 8.034  7.323  1.090  -0.286 H341 3MR 70 
3MR H342 2H34 H 0 0 N N N 73.246 48.811 6.329  7.702  -0.303 0.756  H342 3MR 71 
3MR H351 1H35 H 0 0 N N N 72.194 51.010 8.231  8.443  -0.031 -2.193 H351 3MR 72 
3MR H352 2H35 H 0 0 N N N 73.665 51.224 7.328  9.560  0.162  -0.820 H352 3MR 73 
3MR H361 1H36 H 0 0 N N N 71.878 52.001 5.822  9.727  -2.114 -1.789 H361 3MR 74 
3MR H362 2H36 H 0 0 N N N 72.299 50.388 5.205  9.106  -2.174 -0.122 H362 3MR 75 
3MR H371 1H37 H 0 0 N N N 70.068 50.921 7.275  7.409  -2.257 -2.658 H371 3MR 76 
3MR H372 2H37 H 0 0 N N N 69.756 50.726 5.561  7.788  -3.650 -1.616 H372 3MR 77 
3MR H381 1H38 H 0 0 N N N 70.993 48.531 5.592  6.668  -2.529 0.291  H381 3MR 78 
3MR H382 2H38 H 0 0 N N N 69.602 48.540 6.747  5.552  -2.722 -1.082 H382 3MR 79 
# 
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 
3MR C1  N2   SING N N 1  
3MR C1  H11  SING N N 2  
3MR C1  H12  SING N N 3  
3MR C1  H13  SING N N 4  
3MR N2  C33  SING N N 5  
3MR N2  C3   SING N N 6  
3MR C3  C5   SING N N 7  
3MR C3  O4   DOUB N N 8  
3MR C5  C6   SING N N 9  
3MR C5  H51  SING N N 10 
3MR C5  H52  SING N N 11 
3MR C6  C7   SING N N 12 
3MR C6  H61  SING N N 13 
3MR C6  H62  SING N N 14 
3MR C7  N15  SING N N 15 
3MR C7  C9   SING N N 16 
3MR C7  H7   SING N N 17 
3MR C9  C14  SING N N 18 
3MR C9  C10  SING N N 19 
3MR C9  H9   SING N N 20 
3MR C10 C11  SING N N 21 
3MR C10 H101 SING N N 22 
3MR C10 H102 SING N N 23 
3MR C11 C12  SING N N 24 
3MR C11 H111 SING N N 25 
3MR C11 H112 SING N N 26 
3MR C12 C13  SING N N 27 
3MR C12 H121 SING N N 28 
3MR C12 H122 SING N N 29 
3MR C13 C14  SING N N 30 
3MR C13 H131 SING N N 31 
3MR C13 H132 SING N N 32 
3MR C14 H141 SING N N 33 
3MR C14 H142 SING N N 34 
3MR N15 C31  SING N N 35 
3MR N15 C16  SING N N 36 
3MR C16 C17  SING N N 37 
3MR C16 H161 SING N N 38 
3MR C16 H162 SING N N 39 
3MR C17 C29  SING Y N 40 
3MR C17 C18  DOUB Y N 41 
3MR C18 C19  SING Y N 42 
3MR C18 H18  SING N N 43 
3MR C19 C27  DOUB Y N 44 
3MR C19 O20  SING N N 45 
3MR O20 C21  SING N N 46 
3MR C21 C22  SING Y N 47 
3MR C21 C26  DOUB Y N 48 
3MR C22 C23  DOUB Y N 49 
3MR C22 H22  SING N N 50 
3MR C23 C24  SING Y N 51 
3MR C23 H23  SING N N 52 
3MR C24 C25  DOUB Y N 53 
3MR C24 H24  SING N N 54 
3MR C25 C26  SING Y N 55 
3MR C25 H25  SING N N 56 
3MR C26 H26  SING N N 57 
3MR C27 C28  SING Y N 58 
3MR C27 H27  SING N N 59 
3MR C28 C29  DOUB Y N 60 
3MR C28 H28  SING N N 61 
3MR C29 N30  SING N N 62 
3MR N30 C31  DOUB N N 63 
3MR C31 N32  SING N N 64 
3MR N32 H321 SING N N 65 
3MR N32 H322 SING N N 66 
3MR C33 C38  SING N N 67 
3MR C33 C34  SING N N 68 
3MR C33 H33  SING N N 69 
3MR C34 C35  SING N N 70 
3MR C34 H341 SING N N 71 
3MR C34 H342 SING N N 72 
3MR C35 C36  SING N N 73 
3MR C35 H351 SING N N 74 
3MR C35 H352 SING N N 75 
3MR C36 C37  SING N N 76 
3MR C36 H361 SING N N 77 
3MR C36 H362 SING N N 78 
3MR C37 C38  SING N N 79 
3MR C37 H371 SING N N 80 
3MR C37 H372 SING N N 81 
3MR C38 H381 SING N N 82 
3MR C38 H382 SING N N 83 
# 
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 
3MR SMILES           ACDLabs              10.04 O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5 
3MR InChI            InChI                1.02b 
InChI=1/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1/f/h32H2 
3MR InChIKey         InChI                1.02b JKQCQYBXDQPJNC-AFHNCYEYDU 
3MR SMILES_CANONICAL CACTVS               3.341 CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N 
3MR SMILES           CACTVS               3.341 CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N 
3MR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5 
3MR SMILES           "OpenEye OEToolkits" 1.5.0 CN(C1CCCCC1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5 
# 
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 
3MR "SYSTEMATIC NAME" ACDLabs              10.04 (4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide  
3MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butanamide 
# 
