data_R86
# 
_chem_comp.id                                    R86 
_chem_comp.name                                  2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H35 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-14 
_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                        505.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R86 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  EBI 
# 
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 
R86 C48  C48  C 0 1 N N N 67.422 -4.607  52.738 4.698  3.500  11.379 C48  R86 1  
R86 O47  O47  O 0 1 N N N 68.726 -4.693  53.322 4.780  2.105  11.092 O47  R86 2  
R86 C44  C44  C 0 1 Y N N 69.690 -4.314  52.428 4.148  1.665  9.970  C44  R86 3  
R86 C45  C45  C 0 1 Y N N 70.261 -5.268  51.570 3.459  2.566  9.158  C45  R86 4  
R86 C46  C46  C 0 1 Y N N 71.285 -4.903  50.681 2.812  2.116  8.007  C46  R86 5  
R86 C43  C43  C 0 1 Y N N 70.142 -2.981  52.388 4.190  0.312  9.630  C43  R86 6  
R86 C42  C42  C 0 1 Y N N 71.171 -2.615  51.498 3.543  -0.138 8.479  C42  R86 7  
R86 C41  C41  C 0 1 Y N N 71.746 -3.580  50.647 2.863  0.769  7.682  C41  R86 8  
R86 C38  C38  C 0 1 N N N 72.908 -3.188  49.725 2.164  0.282  6.437  C38  R86 9  
R86 C37  C37  C 0 1 N N N 74.221 -3.867  50.144 0.717  -0.135 6.690  C37  R86 10 
R86 N35  N35  N 0 1 N N N 74.497 -5.050  49.297 0.064  -0.625 5.498  N35  R86 11 
R86 C33  C33  C 0 1 N N N 75.009 -6.190  49.776 0.075  -1.960 5.121  C33  R86 12 
R86 O34  O34  O 0 1 N N N 75.324 -6.362  50.953 0.628  -2.866 5.739  O34  R86 13 
R86 C32  C32  C 0 1 N N N 75.252 -7.283  48.712 -0.692 -2.167 3.835  C32  R86 14 
R86 C25  C25  C 0 1 N N R 74.774 -8.726  49.052 0.194  -2.736 2.720  C25  R86 15 
R86 C26  C26  C 0 1 N N N 73.258 -8.921  48.802 1.408  -1.835 2.436  C26  R86 16 
R86 N24  N24  N 0 1 N N N 75.217 -9.186  50.412 -0.590 -3.000 1.505  N24  R86 17 
R86 C27  C27  C 0 1 N N N 76.451 -9.728  50.557 -1.330 -4.183 1.416  C27  R86 18 
R86 O28  O28  O 0 1 N N N 77.185 -9.832  49.570 -1.444 -4.998 2.335  O28  R86 19 
R86 C29  C29  C 0 1 N N N 76.945 -10.209 51.938 -2.021 -4.446 0.101  C29  R86 20 
R86 C31  C31  C 0 1 N N N 78.078 -9.301  52.420 -2.098 -5.945 -0.155 C31  R86 21 
R86 C30  C30  C 0 1 N N N 77.420 -11.661 51.836 -3.406 -3.812 0.091  C30  R86 22 
R86 C23  C23  C 0 1 N N N 74.307 -9.063  51.594 -0.460 -2.037 0.408  C23  R86 23 
R86 C22  C22  C 0 1 N N N 72.964 -9.694  51.253 -0.162 -0.620 0.890  C22  R86 24 
R86 N21  N21  N 0 1 N N N 72.417 -9.046  50.035 1.011  -0.594 1.766  N21  R86 25 
R86 C13  C13  C 0 1 Y N N 71.059 -8.623  50.020 1.754  0.574  1.917  C13  R86 26 
R86 N12  N12  N 0 1 Y N N 70.282 -8.837  51.108 3.099  0.517  2.184  N12  R86 27 
R86 C14  C14  C 0 1 Y N N 70.480 -8.080  48.862 1.109  1.813  1.793  C14  R86 28 
R86 C15  C15  C 0 1 Y N N 69.114 -7.791  48.875 1.879  2.947  1.950  C15  R86 29 
R86 C17  C17  C 0 1 N N N 68.447 -7.172  47.649 1.241  4.290  1.828  C17  R86 30 
R86 N16  N16  N 0 1 Y N N 68.384 -8.037  49.982 3.202  2.924  2.214  N16  R86 31 
R86 C11  C11  C 0 1 Y N N 68.956 -8.553  51.092 3.740  1.694  2.316  C11  R86 32 
R86 N3   N3   N 0 1 Y N N 68.227 -8.760  52.184 5.100  1.632  2.586  N3   R86 33 
R86 C4   C4   C 0 1 Y N N 66.910 -8.597  52.299 5.849  0.496  2.730  C4   R86 34 
R86 C5   C5   C 0 1 Y N N 66.565 -8.957  53.526 7.124  0.942  2.985  C5   R86 35 
R86 NFE  NFE  N 0 1 Y N N 67.669 -9.339  54.174 7.176  2.313  3.000  NFE  R86 36 
R86 C2   C2   C 0 1 Y N N 68.684 -9.218  53.341 5.943  2.697  2.756  C2   R86 37 
R86 H481 1H48 H 0 0 N N N 66.664 -4.585  53.535 5.623  3.992  11.068 H481 R86 38 
R86 H482 2H48 H 0 0 N N N 67.349 -3.688  52.137 4.538  3.644  12.450 H482 R86 39 
R86 H483 3H48 H 0 0 N N N 67.251 -5.482  52.093 3.857  3.927  10.827 H483 R86 40 
R86 H45  H45  H 0 1 N N N 69.910 -6.289  51.594 3.422  3.621  9.417  H45  R86 41 
R86 H46  H46  H 0 1 N N N 71.718 -5.642  50.023 2.278  2.825  7.382  H46  R86 42 
R86 H43  H43  H 0 1 N N N 69.701 -2.240  53.038 4.726  -0.395 10.258 H43  R86 43 
R86 H42  H42  H 0 1 N N N 71.520 -1.593  51.468 3.582  -1.194 8.222  H42  R86 44 
R86 H381 1H38 H 0 0 N N N 73.044 -2.097  49.772 2.722  -0.574 6.036  H381 R86 45 
R86 H382 2H38 H 0 0 N N N 72.662 -3.515  48.704 2.203  1.058  5.662  H382 R86 46 
R86 H371 1H37 H 0 0 N N N 74.139 -4.189  51.193 0.686  -0.947 7.423  H371 R86 47 
R86 H372 2H37 H 0 0 N N N 75.044 -3.147  50.023 0.119  0.697  7.076  H372 R86 48 
R86 HN35 HN35 H 0 0 N N N 74.291 -4.994  48.320 -0.427 0.040  4.907  HN35 R86 49 
R86 H321 1H32 H 0 0 N N N 76.338 -7.335  48.547 -1.516 -2.858 4.018  H321 R86 50 
R86 H322 2H32 H 0 0 N N N 74.651 -6.978  47.843 -1.103 -1.211 3.505  H322 R86 51 
R86 H25  H25  H 0 1 N N N 75.284 -9.394  48.342 0.572  -3.698 3.087  H25  R86 52 
R86 H261 1H26 H 0 0 N N N 72.898 -8.045  48.242 1.925  -1.613 3.378  H261 R86 53 
R86 H262 2H26 H 0 0 N N N 73.155 -9.874  48.262 2.120  -2.365 1.791  H262 R86 54 
R86 H29  H29  H 0 1 N N N 76.122 -10.160 52.666 -1.419 -3.982 -0.684 H29  R86 55 
R86 H311 1H31 H 0 0 N N N 78.756 -9.083  51.582 -2.687 -6.458 0.614  H311 R86 56 
R86 H312 2H31 H 0 0 N N N 77.656 -8.361  52.804 -1.100 -6.396 -0.170 H312 R86 57 
R86 H313 3H31 H 0 0 N N N 78.637 -9.807  53.221 -2.567 -6.142 -1.125 H313 R86 58 
R86 H301 1H30 H 0 0 N N N 77.534 -11.937 50.777 -3.349 -2.733 0.270  H301 R86 59 
R86 H302 2H30 H 0 0 N N N 78.388 -11.767 52.348 -4.057 -4.246 0.859  H302 R86 60 
R86 H303 3H30 H 0 0 N N N 76.680 -12.323 52.309 -3.886 -3.964 -0.882 H303 R86 61 
R86 H231 1H23 H 0 0 N N N 74.750 -9.581  52.457 -1.373 -2.038 -0.196 H231 R86 62 
R86 H232 2H23 H 0 0 N N N 74.166 -8.001  51.845 0.355  -2.399 -0.231 H232 R86 63 
R86 H221 1H22 H 0 0 N N N 72.266 -9.551  52.091 -0.001 0.025  0.019  H221 R86 64 
R86 H222 2H22 H 0 0 N N N 73.097 -10.771 51.071 -1.023 -0.222 1.441  H222 R86 65 
R86 H14  H14  H 0 1 N N N 71.077 -7.890  47.982 0.047  1.865  1.582  H14  R86 66 
R86 H171 1H17 H 0 0 N N N 67.376 -7.023  47.850 2.002  5.057  1.638  H171 R86 67 
R86 H172 2H17 H 0 0 N N N 68.916 -6.202  47.427 0.513  4.312  1.007  H172 R86 68 
R86 H173 3H17 H 0 0 N N N 68.568 -7.845  46.787 0.697  4.557  2.743  H173 R86 69 
R86 H4   H4   H 0 1 N N N 66.243 -8.236  51.530 5.429  -0.497 2.643  H4   R86 70 
R86 H5   H5   H 0 1 N N N 65.564 -8.944  53.932 8.008  0.345  3.159  H5   R86 71 
R86 H2   H2   H 0 1 N N N 69.714 -9.453  53.564 5.606  3.724  2.693  H2   R86 72 
# 
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 
R86 C48 O47  SING N N 1  
R86 C48 H481 SING N N 2  
R86 C48 H482 SING N N 3  
R86 C48 H483 SING N N 4  
R86 O47 C44  SING N N 5  
R86 C44 C45  DOUB Y N 6  
R86 C44 C43  SING Y N 7  
R86 C45 C46  SING Y N 8  
R86 C45 H45  SING N N 9  
R86 C46 C41  DOUB Y N 10 
R86 C46 H46  SING N N 11 
R86 C43 C42  DOUB Y N 12 
R86 C43 H43  SING N N 13 
R86 C42 C41  SING Y N 14 
R86 C42 H42  SING N N 15 
R86 C41 C38  SING N N 16 
R86 C38 C37  SING N N 17 
R86 C38 H381 SING N N 18 
R86 C38 H382 SING N N 19 
R86 C37 N35  SING N N 20 
R86 C37 H371 SING N N 21 
R86 C37 H372 SING N N 22 
R86 N35 C33  SING N N 23 
R86 N35 HN35 SING N N 24 
R86 C33 C32  SING N N 25 
R86 C33 O34  DOUB N N 26 
R86 C32 C25  SING N N 27 
R86 C32 H321 SING N N 28 
R86 C32 H322 SING N N 29 
R86 C25 C26  SING N N 30 
R86 C25 N24  SING N N 31 
R86 C25 H25  SING N N 32 
R86 C26 N21  SING N N 33 
R86 C26 H261 SING N N 34 
R86 C26 H262 SING N N 35 
R86 N24 C27  SING N N 36 
R86 N24 C23  SING N N 37 
R86 C27 O28  DOUB N N 38 
R86 C27 C29  SING N N 39 
R86 C29 C30  SING N N 40 
R86 C29 C31  SING N N 41 
R86 C29 H29  SING N N 42 
R86 C31 H311 SING N N 43 
R86 C31 H312 SING N N 44 
R86 C31 H313 SING N N 45 
R86 C30 H301 SING N N 46 
R86 C30 H302 SING N N 47 
R86 C30 H303 SING N N 48 
R86 C23 C22  SING N N 49 
R86 C23 H231 SING N N 50 
R86 C23 H232 SING N N 51 
R86 C22 N21  SING N N 52 
R86 C22 H221 SING N N 53 
R86 C22 H222 SING N N 54 
R86 N21 C13  SING N N 55 
R86 C13 C14  SING Y N 56 
R86 C13 N12  DOUB Y N 57 
R86 N12 C11  SING Y N 58 
R86 C14 C15  DOUB Y N 59 
R86 C14 H14  SING N N 60 
R86 C15 C17  SING N N 61 
R86 C15 N16  SING Y N 62 
R86 C17 H171 SING N N 63 
R86 C17 H172 SING N N 64 
R86 C17 H173 SING N N 65 
R86 N16 C11  DOUB Y N 66 
R86 C11 N3   SING N N 67 
R86 N3  C4   SING Y N 68 
R86 N3  C2   SING Y N 69 
R86 C4  C5   DOUB Y N 70 
R86 C4  H4   SING N N 71 
R86 C5  NFE  SING Y N 72 
R86 C5  H5   SING N N 73 
R86 NFE C2   DOUB Y N 74 
R86 C2  H2   SING N N 75 
# 
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 
R86 SMILES           ACDLabs              10.04 O=C(N3CCN(c1nc(nc(c1)C)n2ccnc2)CC3CC(=O)NCCc4ccc(OC)cc4)C(C)C 
R86 InChI            InChI                1.02b 
InChI=1/C27H35N7O3/c1-19(2)26(36)34-14-13-32(24-15-20(3)30-27(31-24)33-12-11-28-18-33)17-22(34)16-25(35)29-10-9-21-5-7-23(37-4)8-6-21/h5-8,11-12,15,18-19,22H,9-10,13-14,16-17H2,1-4H3,(H,29,35)/t22-/m1/s1/f/h29H 
R86 InChIKey         InChI                1.02b TXTGZZWQXUQSGH-ZJLLOKRPDN 
R86 SMILES_CANONICAL CACTVS               3.341 COc1ccc(CCNC(=O)C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1 
R86 SMILES           CACTVS               3.341 COc1ccc(CCNC(=O)C[CH]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1 
R86 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)n2ccnc2)N3CCN([C@@H](C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C 
R86 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)n2ccnc2)N3CCN(C(C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C 
# 
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 
R86 "SYSTEMATIC NAME" ACDLabs              10.04 2-[(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide 
R86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(2R)-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethanamide    
# 
