data_63O # _chem_comp.id 63O _chem_comp.name "N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H41 F N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-20 _chem_comp.pdbx_modified_date 2016-08-24 _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 604.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63O _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 5HI3 _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 63O C33 C1 C 0 1 N N N 85.846 -44.282 -45.813 7.958 -1.933 -3.299 C33 63O 1 63O C32 C2 C 0 1 N N N 87.746 -43.746 -47.278 9.457 -3.213 -1.701 C32 63O 2 63O N3 N1 N 0 1 N N N 76.476 -47.450 -45.216 -5.684 0.424 0.725 N3 63O 3 63O C4 C3 C 0 1 Y N N 72.422 -48.097 -46.467 -7.525 4.310 0.367 C4 63O 4 63O N2 N2 N 0 1 Y N N 71.912 -46.949 -46.039 -6.708 4.709 -0.575 N2 63O 5 63O C7 C4 C 0 1 N N N 78.781 -48.365 -45.105 -5.033 -1.405 -0.762 C7 63O 6 63O C6 C5 C 0 1 N N S 77.824 -47.222 -44.709 -4.970 -0.853 0.663 C6 63O 7 63O C9 C6 C 0 1 Y N N 81.094 -47.619 -44.375 -7.203 -0.850 -1.878 C9 63O 8 63O C13 C7 C 0 1 Y N N 79.959 -49.220 -43.045 -7.033 -2.910 -0.669 C13 63O 9 63O C20 C8 C 0 1 Y N N 80.018 -43.340 -43.325 -0.519 -2.526 1.439 C20 63O 10 63O C21 C9 C 0 1 N N N 80.745 -39.718 -44.226 2.738 -0.975 2.549 C21 63O 11 63O C8 C10 C 0 1 Y N N 79.971 -48.421 -44.173 -6.462 -1.730 -1.113 C8 63O 12 63O N5 N3 N 0 1 N N N 82.336 -40.203 -46.052 4.845 -0.167 1.605 N5 63O 13 63O C18 C11 C 0 1 Y N N 80.109 -41.090 -44.199 1.271 -1.166 2.264 C18 63O 14 63O C16 C12 C 0 1 Y N N 78.454 -42.654 -45.007 -0.972 -0.329 2.300 C16 63O 15 63O C19 C13 C 0 1 Y N N 80.582 -42.076 -43.344 0.825 -2.348 1.701 C19 63O 16 63O C26 C14 C 0 1 N N N 81.541 -42.902 -47.597 7.104 2.499 -0.650 C26 63O 17 63O C1 C15 C 0 1 N N N 72.714 -44.945 -44.966 -4.778 3.920 -1.846 C1 63O 18 63O F1 F1 F 0 1 N N N 78.931 -50.086 -42.888 -6.309 -3.772 0.080 F1 63O 19 63O N1 N4 N 0 1 Y N N 72.953 -46.296 -45.461 -5.839 3.802 -0.843 N1 63O 20 63O O1 O1 O 0 1 N N N 75.546 -45.571 -44.338 -4.284 1.355 -0.727 O1 63O 21 63O C2 C16 C 0 1 Y N N 74.122 -47.069 -45.519 -6.055 2.711 -0.050 C2 63O 22 63O O2 O2 O 0 1 N N N 78.740 -45.628 -46.264 -3.044 0.466 1.009 O2 63O 23 63O C3 C17 C 0 1 Y N N 73.777 -48.233 -46.178 -7.146 3.020 0.744 C3 63O 24 63O O3 O3 O 0 1 N N N 84.532 -40.740 -45.971 5.193 0.699 -0.408 O3 63O 25 63O N4 N5 N 0 1 N N N 78.402 -44.945 -44.116 -2.784 -1.690 1.465 N4 63O 26 63O O4 O4 O 0 1 N N N 85.813 -43.046 -49.172 9.148 -1.095 -0.062 O4 63O 27 63O C5 C18 C 0 1 N N N 75.441 -46.617 -44.977 -5.283 1.458 -0.042 C5 63O 28 63O N6 N6 N 0 1 N N N 86.292 -43.824 -47.123 8.658 -2.026 -2.016 N6 63O 29 63O C10 C19 C 0 1 Y N N 82.129 -47.604 -43.453 -8.515 -1.147 -2.200 C10 63O 30 63O C11 C20 C 0 1 Y N N 82.061 -48.393 -42.319 -9.086 -2.326 -1.757 C11 63O 31 63O C12 C21 C 0 1 Y N N 80.967 -49.218 -42.108 -8.346 -3.208 -0.992 C12 63O 32 63O C14 C22 C 0 1 N N N 78.375 -45.853 -45.113 -3.531 -0.644 1.058 C14 63O 33 63O C15 C23 C 0 1 Y N N 78.947 -43.640 -44.156 -1.423 -1.515 1.735 C15 63O 34 63O C17 C24 C 0 1 Y N N 79.037 -41.397 -45.028 0.373 -0.159 2.565 C17 63O 35 63O C22 C25 C 0 1 N N N 82.198 -39.730 -44.681 3.418 -0.353 1.328 C22 63O 36 63O C23 C26 C 0 1 N N N 83.465 -40.678 -46.578 5.649 0.370 0.666 C23 63O 37 63O C24 C27 C 0 1 N N N 83.334 -41.135 -48.014 7.117 0.561 0.952 C24 63O 38 63O C25 C28 C 0 1 N N N 82.910 -42.603 -48.277 7.798 1.179 -0.271 C25 63O 39 63O C27 C29 C 0 1 N N N 80.583 -43.341 -48.695 8.170 3.607 -0.534 C27 63O 40 63O C28 C30 C 0 1 N N N 81.137 -42.814 -49.967 9.214 3.029 0.454 C28 63O 41 63O C29 C31 C 0 1 N N N 82.649 -42.811 -49.796 9.263 1.530 0.061 C29 63O 42 63O C30 C32 C 0 1 N N N 83.953 -43.640 -47.791 7.746 0.203 -1.448 C30 63O 43 63O C31 C33 C 0 1 N N N 85.428 -43.475 -48.094 8.568 -1.018 -1.125 C31 63O 44 63O H1 H1 H 0 1 N N N 86.721 -44.510 -45.186 6.958 -2.355 -3.199 H1 63O 45 63O H2 H2 H 0 1 N N N 85.247 -43.494 -45.334 7.883 -0.887 -3.598 H2 63O 46 63O H3 H3 H 0 1 N N N 85.233 -45.188 -45.930 8.512 -2.488 -4.056 H3 63O 47 63O H4 H4 H 0 1 N N N 88.233 -44.084 -46.351 10.481 -3.062 -2.042 H4 63O 48 63O H5 H5 H 0 1 N N N 88.061 -44.389 -48.113 9.453 -3.378 -0.624 H5 63O 49 63O H6 H6 H 0 1 N N N 88.037 -42.706 -47.487 9.031 -4.081 -2.204 H6 63O 50 63O H7 H7 H 0 1 N N N 76.310 -48.266 -45.770 -6.445 0.526 1.317 H7 63O 51 63O H8 H8 H 0 1 N N N 71.845 -48.848 -46.986 -8.343 4.879 0.782 H8 63O 52 63O H9 H9 H 0 1 N N N 78.240 -49.321 -45.055 -4.649 -0.659 -1.458 H9 63O 53 63O H10 H10 H 0 1 N N N 79.136 -48.198 -46.133 -4.428 -2.309 -0.829 H10 63O 54 63O H11 H11 H 0 1 N N N 77.769 -47.227 -43.610 -5.435 -1.563 1.348 H11 63O 55 63O H12 H12 H 0 1 N N N 81.158 -47.003 -45.260 -6.760 0.073 -2.221 H12 63O 56 63O H13 H13 H 0 1 N N N 80.412 -44.095 -42.661 -0.866 -3.450 1.000 H13 63O 57 63O H14 H14 H 0 1 N N N 80.701 -39.294 -43.212 2.858 -0.315 3.408 H14 63O 58 63O H15 H15 H 0 1 N N N 80.170 -39.081 -44.914 3.195 -1.941 2.766 H15 63O 59 63O H16 H16 H 0 1 N N N 81.527 -40.169 -46.639 5.210 -0.430 2.464 H16 63O 60 63O H17 H17 H 0 1 N N N 77.615 -42.870 -45.652 -1.673 0.460 2.532 H17 63O 61 63O H18 H18 H 0 1 N N N 81.405 -41.853 -42.681 1.529 -3.133 1.467 H18 63O 62 63O H19 H19 H 0 1 N N N 81.159 -41.996 -47.103 6.731 2.444 -1.673 H19 63O 63 63O H20 H20 H 0 1 N N N 81.656 -43.704 -46.854 6.281 2.699 0.037 H20 63O 64 63O H21 H21 H 0 1 N N N 71.667 -44.664 -45.155 -3.857 4.248 -1.364 H21 63O 65 63O H22 H22 H 0 1 N N N 72.913 -44.910 -43.885 -4.615 2.951 -2.318 H22 63O 66 63O H23 H23 H 0 1 N N N 73.382 -44.241 -45.485 -5.072 4.647 -2.602 H23 63O 67 63O H24 H24 H 0 1 N N N 74.419 -49.068 -46.417 -7.606 2.395 1.496 H24 63O 68 63O H25 H25 H 0 1 N N N 77.990 -45.226 -43.249 -3.191 -2.564 1.571 H25 63O 69 63O H26 H26 H 0 1 N N N 82.991 -46.975 -43.621 -9.093 -0.459 -2.798 H26 63O 70 63O H27 H27 H 0 1 N N N 82.863 -48.366 -41.596 -10.110 -2.557 -2.008 H27 63O 71 63O H28 H28 H 0 1 N N N 80.907 -49.844 -41.230 -8.792 -4.128 -0.646 H28 63O 72 63O H29 H29 H 0 1 N N N 78.652 -40.644 -45.700 0.723 0.763 3.005 H29 63O 73 63O H30 H30 H 0 1 N N N 82.773 -40.393 -44.017 3.298 -1.013 0.469 H30 63O 74 63O H31 H31 H 0 1 N N N 82.599 -38.708 -44.616 2.962 0.613 1.110 H31 63O 75 63O H32 H32 H 0 1 N N N 84.312 -40.986 -48.495 7.237 1.224 1.809 H32 63O 76 63O H33 H33 H 0 1 N N N 82.587 -40.488 -48.496 7.573 -0.405 1.173 H33 63O 77 63O H34 H34 H 0 1 N N N 79.581 -42.925 -48.515 8.629 3.799 -1.505 H34 63O 78 63O H35 H35 H 0 1 N N N 80.523 -44.439 -48.732 7.729 4.521 -0.135 H35 63O 79 63O H36 H36 H 0 1 N N N 80.771 -41.793 -50.149 10.186 3.499 0.308 H36 63O 80 63O H37 H37 H 0 1 N N N 80.849 -43.463 -50.807 8.877 3.148 1.484 H37 63O 81 63O H38 H38 H 0 1 N N N 83.073 -43.770 -50.129 9.620 0.929 0.897 H38 63O 82 63O H39 H39 H 0 1 N N N 83.097 -41.991 -50.376 9.897 1.386 -0.813 H39 63O 83 63O H40 H40 H 0 1 N N N 83.863 -43.682 -46.695 6.713 -0.093 -1.631 H40 63O 84 63O H41 H41 H 0 1 N N N 83.653 -44.607 -48.221 8.149 0.686 -2.339 H41 63O 85 # 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 63O C28 C29 SING N N 1 63O C28 C27 SING N N 2 63O C29 C25 SING N N 3 63O O4 C31 DOUB N N 4 63O C27 C26 SING N N 5 63O C25 C24 SING N N 6 63O C25 C30 SING N N 7 63O C25 C26 SING N N 8 63O C31 C30 SING N N 9 63O C31 N6 SING N N 10 63O C24 C23 SING N N 11 63O C32 N6 SING N N 12 63O N6 C33 SING N N 13 63O C23 N5 SING N N 14 63O C23 O3 DOUB N N 15 63O C4 C3 SING Y N 16 63O C4 N2 DOUB Y N 17 63O O2 C14 DOUB N N 18 63O C3 C2 DOUB Y N 19 63O N5 C22 SING N N 20 63O N2 N1 SING Y N 21 63O C2 N1 SING Y N 22 63O C2 C5 SING N N 23 63O N1 C1 SING N N 24 63O N3 C5 SING N N 25 63O N3 C6 SING N N 26 63O C14 C6 SING N N 27 63O C14 N4 SING N N 28 63O C7 C6 SING N N 29 63O C7 C8 SING N N 30 63O C17 C16 DOUB Y N 31 63O C17 C18 SING Y N 32 63O C16 C15 SING Y N 33 63O C5 O1 DOUB N N 34 63O C22 C21 SING N N 35 63O C9 C8 DOUB Y N 36 63O C9 C10 SING Y N 37 63O C21 C18 SING N N 38 63O C18 C19 DOUB Y N 39 63O C8 C13 SING Y N 40 63O C15 N4 SING N N 41 63O C15 C20 DOUB Y N 42 63O C10 C11 DOUB Y N 43 63O C19 C20 SING Y N 44 63O C13 F1 SING N N 45 63O C13 C12 DOUB Y N 46 63O C11 C12 SING Y N 47 63O C33 H1 SING N N 48 63O C33 H2 SING N N 49 63O C33 H3 SING N N 50 63O C32 H4 SING N N 51 63O C32 H5 SING N N 52 63O C32 H6 SING N N 53 63O N3 H7 SING N N 54 63O C4 H8 SING N N 55 63O C7 H9 SING N N 56 63O C7 H10 SING N N 57 63O C6 H11 SING N N 58 63O C9 H12 SING N N 59 63O C20 H13 SING N N 60 63O C21 H14 SING N N 61 63O C21 H15 SING N N 62 63O N5 H16 SING N N 63 63O C16 H17 SING N N 64 63O C19 H18 SING N N 65 63O C26 H19 SING N N 66 63O C26 H20 SING N N 67 63O C1 H21 SING N N 68 63O C1 H22 SING N N 69 63O C1 H23 SING N N 70 63O C3 H24 SING N N 71 63O N4 H25 SING N N 72 63O C10 H26 SING N N 73 63O C11 H27 SING N N 74 63O C12 H28 SING N N 75 63O C17 H29 SING N N 76 63O C22 H30 SING N N 77 63O C22 H31 SING N N 78 63O C24 H32 SING N N 79 63O C24 H33 SING N N 80 63O C27 H34 SING N N 81 63O C27 H35 SING N N 82 63O C28 H36 SING N N 83 63O C28 H37 SING N N 84 63O C29 H38 SING N N 85 63O C29 H39 SING N N 86 63O C30 H40 SING N N 87 63O C30 H41 SING N N 88 # 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 63O SMILES ACDLabs 12.01 "CN(C)C(=O)CC1(CCCC1)CC(NCCc2ccc(cc2)NC(C(NC(=O)c3n(ncc3)C)Cc4ccccc4F)=O)=O" 63O InChI InChI 1.03 "InChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1" 63O InChIKey InChI 1.03 VWRXSIAIHJZTCV-MHZLTWQESA-N 63O SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2" 63O SMILES CACTVS 3.385 "CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[CH](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2" 63O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1c(ccn1)C(=O)N[C@@H](Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C" 63O SMILES "OpenEye OEToolkits" 2.0.4 "Cn1c(ccn1)C(=O)NC(Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(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 63O "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide" 63O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{S})-1-[[4-[2-[2-[1-[2-(dimethylamino)-2-oxidanylidene-ethyl]cyclopentyl]ethanoylamino]ethyl]phenyl]amino]-3-(2-fluorophenyl)-1-oxidanylidene-propan-2-yl]-2-methyl-pyrazole-3-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 63O "Create component" 2016-01-20 RCSB 63O "Initial release" 2016-08-31 RCSB #