data_MRV # _chem_comp.id MRV _chem_comp.name "4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H41 F2 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-05 _chem_comp.pdbx_modified_date 2013-09-06 _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 513.666 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MRV _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 4MBS _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 MRV F1 F1 F 0 1 N N N 144.604 112.055 17.610 -7.597 1.143 0.678 F1 MRV 1 MRV O1 O1 O 0 1 N N N 145.979 109.547 21.179 -3.950 -0.774 -1.866 O1 MRV 2 MRV C1 C1 C 0 1 N N N 152.669 105.187 22.209 4.293 1.289 0.008 C1 MRV 3 MRV N1 N1 N 0 1 Y N N 154.162 104.885 22.194 5.709 1.069 0.315 N1 MRV 4 MRV C10 C10 C 0 1 N N N 149.026 107.466 23.041 0.420 -0.213 -1.151 C10 MRV 5 MRV C11 C11 C 0 1 N N N 155.071 106.457 24.015 5.791 -1.458 -0.054 C11 MRV 6 MRV C12 C12 C 0 1 N N N 149.033 108.961 22.722 -0.162 -1.393 -0.371 C12 MRV 7 MRV C13 C13 C 0 1 N N S 147.813 109.616 23.350 -1.632 -1.580 -0.752 C13 MRV 8 MRV C14 C14 C 0 1 N N N 154.073 103.152 20.311 6.369 3.482 0.831 C14 MRV 9 MRV C15 C15 C 0 1 Y N N 148.041 109.947 24.690 -2.172 -2.816 -0.078 C15 MRV 10 MRV C16 C16 C 0 1 N N N 146.522 110.612 21.495 -3.553 -0.093 -0.945 C16 MRV 11 MRV C17 C17 C 0 1 N N N 146.304 111.869 20.664 -4.344 1.110 -0.499 C17 MRV 12 MRV C18 C18 C 0 1 N N N 145.214 113.128 18.214 -6.811 2.293 0.548 C18 MRV 13 MRV C19 C19 C 0 1 N N N 156.046 107.632 23.863 6.527 -2.035 -1.265 C19 MRV 14 MRV F2 F2 F 0 1 N N N 145.080 114.190 17.366 -7.547 3.409 0.962 F2 MRV 15 MRV N2 N2 N 0 1 N N N 150.377 106.864 22.918 1.831 -0.033 -0.785 N2 MRV 16 MRV C2 C2 C 0 1 N N R 150.768 106.680 21.499 1.958 0.598 0.556 C2 MRV 17 MRV C20 C20 C 0 1 N N N 155.216 105.716 25.352 5.949 -2.405 1.137 C20 MRV 18 MRV C21 C21 C 0 1 N N N 146.898 111.600 19.267 -5.596 1.246 -1.368 C21 MRV 19 MRV C22 C22 C 0 1 N N N 144.787 112.238 20.596 -4.755 0.936 0.964 C22 MRV 20 MRV C23 C23 C 0 1 N N N 146.711 112.836 18.393 -6.400 2.467 -0.915 C23 MRV 21 MRV C24 C24 C 0 1 N N N 144.547 113.414 19.608 -5.559 2.156 1.417 C24 MRV 22 MRV C25 C25 C 0 1 Y N N 147.238 109.341 25.655 -2.564 -2.765 1.247 C25 MRV 23 MRV C26 C26 C 0 1 Y N N 149.101 110.781 25.080 -2.282 -3.997 -0.786 C26 MRV 24 MRV C27 C27 C 0 1 Y N N 147.453 109.606 27.006 -3.059 -3.898 1.865 C27 MRV 25 MRV C28 C28 C 0 1 Y N N 149.327 111.030 26.431 -2.777 -5.130 -0.168 C28 MRV 26 MRV C29 C29 C 0 1 Y N N 148.501 110.445 27.391 -3.164 -5.081 1.158 C29 MRV 27 MRV C3 C3 C 0 1 N N S 150.426 105.465 23.437 2.496 0.943 -1.689 C3 MRV 28 MRV N3 N3 N 0 1 Y N N 156.334 104.849 22.474 7.611 0.132 0.628 N3 MRV 29 MRV C4 C4 C 0 1 Y N N 155.194 105.432 22.861 6.373 -0.112 0.293 C4 MRV 30 MRV N4 N4 N 0 1 Y N N 156.086 104.042 21.597 7.758 1.390 0.853 N4 MRV 31 MRV N5 N5 N 0 1 N N N 147.418 110.754 22.504 -2.402 -0.412 -0.319 N5 MRV 32 MRV C5 C5 C 0 1 N N N 152.289 106.451 21.419 3.431 0.477 0.979 C5 MRV 33 MRV C6 C6 C 0 1 N N N 151.896 104.980 23.550 4.008 0.847 -1.430 C6 MRV 34 MRV C7 C7 C 0 1 Y N N 154.766 104.023 21.374 6.621 2.005 0.671 C7 MRV 35 MRV C8 C8 C 0 1 N N N 149.956 105.445 21.055 1.660 2.093 0.303 C8 MRV 36 MRV C9 C9 C 0 1 N N N 149.695 104.654 22.357 2.015 2.321 -1.181 C9 MRV 37 MRV H1 H1 H 0 1 N N N 152.258 104.384 21.579 4.060 2.349 0.115 H1 MRV 38 MRV H2 H2 H 0 1 N N N 148.667 107.325 24.071 0.345 -0.411 -2.220 H2 MRV 39 MRV H3 H3 H 0 1 N N N 148.346 106.957 22.342 -0.136 0.693 -0.909 H3 MRV 40 MRV H4 H4 H 0 1 N N N 154.052 106.869 23.977 4.733 -1.346 -0.292 H4 MRV 41 MRV H5 H5 H 0 1 N N N 149.946 109.419 23.129 0.394 -2.298 -0.612 H5 MRV 42 MRV H6 H6 H 0 1 N N N 149.006 109.104 21.632 -0.087 -1.194 0.698 H6 MRV 43 MRV H7 H7 H 0 1 N N N 146.999 108.878 23.309 -1.716 -1.690 -1.833 H7 MRV 44 MRV H8 H8 H 0 1 N N N 154.827 102.558 19.774 6.455 3.972 -0.140 H8 MRV 45 MRV H9 H9 H 0 1 N N N 153.356 102.477 20.801 5.367 3.639 1.230 H9 MRV 46 MRV H10 H10 H 0 1 N N N 153.540 103.798 19.598 7.103 3.904 1.517 H10 MRV 47 MRV H11 H11 H 0 1 N N N 146.848 112.706 21.127 -3.732 2.006 -0.601 H11 MRV 48 MRV H12 H12 H 0 1 N N N 155.917 108.327 24.706 6.106 -3.009 -1.516 H12 MRV 49 MRV H13 H13 H 0 1 N N N 157.079 107.253 23.855 6.415 -1.361 -2.114 H13 MRV 50 MRV H14 H14 H 0 1 N N N 155.841 108.158 22.919 7.585 -2.147 -1.028 H14 MRV 51 MRV H16 H16 H 0 1 N N N 150.485 107.555 20.896 1.276 0.159 1.284 H16 MRV 52 MRV H17 H17 H 0 1 N N N 155.130 106.434 26.181 7.007 -2.517 1.375 H17 MRV 53 MRV H18 H18 H 0 1 N N N 154.423 104.959 25.439 5.425 -1.994 2.000 H18 MRV 54 MRV H19 H19 H 0 1 N N N 156.199 105.224 25.394 5.528 -3.378 0.886 H19 MRV 55 MRV H20 H20 H 0 1 N N N 146.383 110.744 18.807 -5.304 1.370 -2.410 H20 MRV 56 MRV H21 H21 H 0 1 N N N 147.971 111.375 19.361 -6.208 0.350 -1.266 H21 MRV 57 MRV H22 H22 H 0 1 N N N 144.443 112.533 21.598 -5.367 0.040 1.066 H22 MRV 58 MRV H23 H23 H 0 1 N N N 144.218 111.360 20.257 -3.863 0.839 1.583 H23 MRV 59 MRV H24 H24 H 0 1 N N N 147.168 112.659 17.408 -7.293 2.564 -1.534 H24 MRV 60 MRV H25 H25 H 0 1 N N N 147.196 113.699 18.873 -5.788 3.363 -1.017 H25 MRV 61 MRV H26 H26 H 0 1 N N N 144.979 114.333 20.031 -4.947 3.053 1.315 H26 MRV 62 MRV H27 H27 H 0 1 N N N 143.464 113.549 19.467 -5.852 2.033 2.459 H27 MRV 63 MRV H28 H28 H 0 1 N N N 146.450 108.666 25.356 -2.482 -1.840 1.799 H28 MRV 64 MRV H29 H29 H 0 1 N N N 149.740 111.229 24.333 -1.980 -4.036 -1.823 H29 MRV 65 MRV H30 H30 H 0 1 N N N 146.811 109.164 27.753 -3.364 -3.858 2.900 H30 MRV 66 MRV H31 H31 H 0 1 N N N 150.139 111.674 26.735 -2.863 -6.054 -0.722 H31 MRV 67 MRV H32 H32 H 0 1 N N N 148.673 110.642 28.439 -3.550 -5.966 1.641 H32 MRV 68 MRV H33 H33 H 0 1 N N N 149.914 105.377 24.406 2.248 0.770 -2.737 H33 MRV 69 MRV H34 H34 H 0 1 N N N 147.820 111.653 22.677 -2.084 0.133 0.418 H34 MRV 70 MRV H35 H35 H 0 1 N N N 152.584 106.326 20.367 3.735 -0.569 0.950 H35 MRV 71 MRV H36 H36 H 0 1 N N N 152.812 107.319 21.846 3.553 0.867 1.990 H36 MRV 72 MRV H37 H37 H 0 1 N N N 151.901 103.910 23.805 4.540 1.498 -2.124 H37 MRV 73 MRV H38 H38 H 0 1 N N N 152.400 105.549 24.345 4.338 -0.183 -1.567 H38 MRV 74 MRV H39 H39 H 0 1 N N N 149.007 105.752 20.591 0.604 2.305 0.476 H39 MRV 75 MRV H40 H40 H 0 1 N N N 150.533 104.838 20.342 2.283 2.718 0.942 H40 MRV 76 MRV H41 H41 H 0 1 N N N 148.618 104.599 22.572 2.814 3.058 -1.271 H41 MRV 77 MRV H42 H42 H 0 1 N N N 150.107 103.637 22.286 1.135 2.645 -1.737 H42 MRV 78 # 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 MRV F2 C18 SING N N 1 MRV F1 C18 SING N N 2 MRV C18 C23 SING N N 3 MRV C18 C24 SING N N 4 MRV C23 C21 SING N N 5 MRV C21 C17 SING N N 6 MRV C24 C22 SING N N 7 MRV C14 C7 SING N N 8 MRV C22 C17 SING N N 9 MRV C17 C16 SING N N 10 MRV C8 C2 SING N N 11 MRV C8 C9 SING N N 12 MRV O1 C16 DOUB N N 13 MRV C7 N4 DOUB Y N 14 MRV C7 N1 SING Y N 15 MRV C5 C2 SING N N 16 MRV C5 C1 SING N N 17 MRV C16 N5 SING N N 18 MRV C2 N2 SING N N 19 MRV N4 N3 SING Y N 20 MRV N1 C1 SING N N 21 MRV N1 C4 SING Y N 22 MRV C1 C6 SING N N 23 MRV C9 C3 SING N N 24 MRV N3 C4 DOUB Y N 25 MRV N5 C13 SING N N 26 MRV C12 C10 SING N N 27 MRV C12 C13 SING N N 28 MRV C4 C11 SING N N 29 MRV N2 C10 SING N N 30 MRV N2 C3 SING N N 31 MRV C13 C15 SING N N 32 MRV C3 C6 SING N N 33 MRV C19 C11 SING N N 34 MRV C11 C20 SING N N 35 MRV C15 C26 DOUB Y N 36 MRV C15 C25 SING Y N 37 MRV C26 C28 SING Y N 38 MRV C25 C27 DOUB Y N 39 MRV C28 C29 DOUB Y N 40 MRV C27 C29 SING Y N 41 MRV C1 H1 SING N N 42 MRV C10 H2 SING N N 43 MRV C10 H3 SING N N 44 MRV C11 H4 SING N N 45 MRV C12 H5 SING N N 46 MRV C12 H6 SING N N 47 MRV C13 H7 SING N N 48 MRV C14 H8 SING N N 49 MRV C14 H9 SING N N 50 MRV C14 H10 SING N N 51 MRV C17 H11 SING N N 52 MRV C19 H12 SING N N 53 MRV C19 H13 SING N N 54 MRV C19 H14 SING N N 55 MRV C2 H16 SING N N 56 MRV C20 H17 SING N N 57 MRV C20 H18 SING N N 58 MRV C20 H19 SING N N 59 MRV C21 H20 SING N N 60 MRV C21 H21 SING N N 61 MRV C22 H22 SING N N 62 MRV C22 H23 SING N N 63 MRV C23 H24 SING N N 64 MRV C23 H25 SING N N 65 MRV C24 H26 SING N N 66 MRV C24 H27 SING N N 67 MRV C25 H28 SING N N 68 MRV C26 H29 SING N N 69 MRV C27 H30 SING N N 70 MRV C28 H31 SING N N 71 MRV C29 H32 SING N N 72 MRV C3 H33 SING N N 73 MRV N5 H34 SING N N 74 MRV C5 H35 SING N N 75 MRV C5 H36 SING N N 76 MRV C6 H37 SING N N 77 MRV C6 H38 SING N N 78 MRV C8 H39 SING N N 79 MRV C8 H40 SING N N 80 MRV C9 H41 SING N N 81 MRV C9 H42 SING N N 82 # 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 MRV SMILES ACDLabs 12.01 "FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5" MRV InChI InChI 1.03 "InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1" MRV InChIKey InChI 1.03 GSNHKUDZZFZSJB-QYOOZWMWSA-N MRV SMILES_CANONICAL CACTVS 3.385 "CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5" MRV SMILES CACTVS 3.385 "CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5" MRV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C" MRV SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C5CCC(CC5)(F)F)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 MRV "SYSTEMATIC NAME" ACDLabs 12.01 "4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide" MRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4,4-bis(fluoranyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MRV "Create component" 2013-09-05 RCSB MRV "Initial release" 2013-09-11 RCSB #