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 2011-06-04 _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 Y 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 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" R86 InChI InChI 1.03 "InChI=1S/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" R86 InChIKey InChI 1.03 TXTGZZWQXUQSGH-JOCHJYFZSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R86 "Create component" 2007-02-14 EBI R86 "Modify aromatic_flag" 2011-06-04 RCSB R86 "Modify descriptor" 2011-06-04 RCSB #