data_9NU # _chem_comp.id 9NU _chem_comp.name "(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H40 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2016-11-25 _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 588.697 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9NU _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 5G0W _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 9NU O3 O3 O 0 1 N N N 4.658 15.675 -0.731 3.156 -2.623 -0.304 O3 9NU 1 9NU C17 C17 C 0 1 N N N 5.738 15.748 -1.309 3.205 -1.467 0.066 C17 9NU 2 9NU C18 C18 C 0 1 Y N N 6.690 14.591 -1.303 4.515 -0.818 0.290 C18 9NU 3 9NU C23 C23 C 0 1 Y N N 8.047 14.806 -1.065 5.696 -1.531 0.079 C23 9NU 4 9NU C22 C22 C 0 1 Y N N 8.935 13.745 -1.037 6.914 -0.920 0.290 C22 9NU 5 9NU C21 C21 C 0 1 Y N N 8.501 12.439 -1.232 6.968 0.397 0.711 C21 9NU 6 9NU C24 C24 C 0 1 N N N 9.477 11.287 -1.170 8.302 1.058 0.941 C24 9NU 7 9NU N4 N4 N 0 1 Y N N 10.177 11.208 0.126 8.753 1.692 -0.300 N4 9NU 8 9NU N5 N5 N 0 1 Y N N 9.638 10.504 1.153 8.897 1.061 -1.543 N5 9NU 9 9NU C27 C27 C 0 1 Y N N 10.524 10.631 2.132 9.319 1.949 -2.406 C27 9NU 10 9NU C26 C26 C 0 1 Y N N 11.603 11.421 1.758 9.457 3.172 -1.741 C26 9NU 11 9NU C25 C25 C 0 1 Y N N 11.346 11.778 0.469 9.097 2.988 -0.450 C25 9NU 12 9NU C20 C20 C 0 1 Y N N 7.148 12.224 -1.474 5.801 1.110 0.922 C20 9NU 13 9NU C19 C19 C 0 1 Y N N 6.253 13.281 -1.512 4.576 0.512 0.709 C19 9NU 14 9NU N3 N3 N 0 1 N N N 6.128 16.856 -1.965 2.067 -0.773 0.265 N3 9NU 15 9NU C2 C2 C 0 1 N N S 5.437 18.132 -1.815 0.774 -1.376 -0.068 C2 9NU 16 9NU C1 C1 C 0 1 N N R 6.443 19.255 -1.545 0.234 -2.130 1.149 C1 9NU 17 9NU O4 O4 O 0 1 N N N 7.324 19.264 -2.683 -1.033 -2.708 0.828 O4 9NU 18 9NU C28 C28 C 0 1 N N N 7.436 20.440 -3.539 -1.119 -4.108 1.100 C28 9NU 19 9NU C31 C31 C 0 1 N N N 6.126 20.883 -4.159 -0.956 -4.346 2.603 C31 9NU 20 9NU C30 C30 C 0 1 N N N 8.099 21.591 -2.810 -2.482 -4.634 0.645 C30 9NU 21 9NU C29 C29 C 0 1 N N N 8.355 19.884 -4.604 -0.010 -4.844 0.344 C29 9NU 22 9NU C C C 0 1 N N N 7.198 19.091 -0.246 0.069 -1.158 2.319 C 9NU 23 9NU C3 C3 C 0 1 N N N 4.313 18.237 -2.849 -0.199 -0.294 -0.461 C3 9NU 24 9NU O O O 0 1 N N N 3.367 18.997 -2.644 0.116 0.872 -0.352 O 9NU 25 9NU N N N 0 1 N N N 4.448 17.533 -3.984 -1.417 -0.623 -0.933 N 9NU 26 9NU C4 C4 C 0 1 N N S 3.470 17.585 -5.072 -2.322 0.423 -1.416 C4 9NU 27 9NU C7 C7 C 0 1 N N N 2.299 16.643 -4.850 -3.148 1.011 -0.252 C7 9NU 28 9NU N1 N1 N 0 1 N N N 1.689 16.564 -6.181 -4.511 1.237 -0.755 N1 9NU 29 9NU C6 C6 C 0 1 N N S 2.677 16.868 -7.230 -4.563 0.842 -2.174 C6 9NU 30 9NU C15 C15 C 0 1 N N N 2.761 15.745 -8.266 -5.887 0.196 -2.491 C15 9NU 31 9NU N2 N2 N 0 1 N N N 2.726 14.513 -7.774 -6.301 0.099 -3.770 N2 9NU 32 9NU C16 C16 C 0 1 N N N 1.813 13.502 -8.274 -7.588 -0.530 -4.078 C16 9NU 33 9NU O2 O2 O 0 1 N N N 2.743 15.997 -9.471 -6.580 -0.238 -1.595 O2 9NU 34 9NU C5 C5 C 0 1 N N N 3.972 17.074 -6.425 -3.410 -0.178 -2.345 C5 9NU 35 9NU C8 C8 C 0 1 N N N 0.347 16.479 -6.429 -5.543 1.722 -0.036 C8 9NU 36 9NU O1 O1 O 0 1 N N N -0.109 16.681 -7.545 -6.654 1.775 -0.526 O1 9NU 37 9NU C9 C9 C 0 1 Y N N -0.592 16.158 -5.302 -5.323 2.191 1.349 C9 9NU 38 9NU C14 C14 C 0 1 Y N N -0.438 15.011 -4.520 -6.355 2.819 2.048 C14 9NU 39 9NU C13 C13 C 0 1 Y N N -1.317 14.746 -3.479 -6.143 3.253 3.341 C13 9NU 40 9NU C12 C12 C 0 1 Y N N -2.402 15.576 -3.253 -4.912 3.068 3.943 C12 9NU 41 9NU C11 C11 C 0 1 Y N N -2.584 16.699 -4.042 -3.885 2.446 3.255 C11 9NU 42 9NU C10 C10 C 0 1 Y N N -1.688 16.990 -5.063 -4.085 2.002 1.965 C10 9NU 43 9NU H3 H3 H 0 1 N N N 6.918 16.803 -2.576 2.104 0.125 0.629 H3 9NU 44 9NU H23 H23 H 0 1 N N N 8.409 15.810 -0.901 5.656 -2.559 -0.249 H23 9NU 45 9NU H19 H19 H 0 1 N N N 5.208 13.090 -1.705 3.666 1.071 0.870 H19 9NU 46 9NU H22 H22 H 0 1 N N N 9.983 13.935 -0.861 7.829 -1.471 0.127 H22 9NU 47 9NU H241 H241 H 0 0 N N N 8.926 10.349 -1.331 8.204 1.813 1.720 H241 9NU 48 9NU H242 H242 H 0 0 N N N 10.224 11.415 -1.967 9.030 0.308 1.251 H242 9NU 49 9NU H20 H20 H 0 1 N N N 6.790 11.218 -1.635 5.849 2.137 1.251 H20 9NU 50 9NU H25 H25 H 0 1 N N N 11.965 12.402 -0.160 9.090 3.742 0.323 H25 9NU 51 9NU H27 H27 H 0 1 N N N 10.419 10.174 3.105 9.526 1.769 -3.450 H27 9NU 52 9NU H26 H26 H 0 1 N N N 12.459 11.693 2.358 9.788 4.101 -2.182 H26 9NU 53 9NU H2 H2 H 0 1 N N N 4.899 18.036 -0.861 0.900 -2.070 -0.899 H2 9NU 54 9NU H1 H1 H 0 1 N N N 5.891 20.205 -1.506 0.933 -2.919 1.427 H1 9NU 55 9NU HC1 HC1 H 0 1 N N N 7.898 19.930 -0.120 -0.725 -0.447 2.092 HC1 9NU 56 9NU HC2 HC2 H 0 1 N N N 6.486 19.079 0.593 -0.188 -1.715 3.220 HC2 9NU 57 9NU HC3 HC3 H 0 1 N N N 7.759 18.145 -0.265 1.003 -0.620 2.479 HC3 9NU 58 9NU H311 H311 H 0 0 N N N 6.298 21.770 -4.786 -1.663 -3.720 3.148 H311 9NU 59 9NU H312 H312 H 0 0 N N N 5.720 20.070 -4.779 -1.151 -5.395 2.828 H312 9NU 60 9NU H313 H313 H 0 0 N N N 5.409 21.130 -3.363 0.061 -4.093 2.903 H313 9NU 61 9NU H301 H301 H 0 0 N N N 8.168 22.460 -3.481 -2.598 -4.464 -0.426 H301 9NU 62 9NU H302 H302 H 0 0 N N N 7.502 21.858 -1.926 -2.547 -5.701 0.853 H302 9NU 63 9NU H303 H303 H 0 0 N N N 9.109 21.291 -2.493 -3.271 -4.109 1.183 H303 9NU 64 9NU H291 H291 H 0 0 N N N 8.554 20.659 -5.358 0.960 -4.540 0.736 H291 9NU 65 9NU H292 H292 H 0 0 N N N 9.303 19.569 -4.143 -0.134 -5.919 0.474 H292 9NU 66 9NU H293 H293 H 0 0 N N N 7.876 19.019 -5.086 -0.068 -4.596 -0.716 H293 9NU 67 9NU H H H 0 1 N N N 5.252 16.948 -4.091 -1.696 -1.552 -0.953 H 9NU 68 9NU H4 H4 H 0 1 N N N 3.093 18.611 -5.192 -1.764 1.208 -1.928 H4 9NU 69 9NU H71C H71C H 0 0 N N N 2.644 15.654 -4.513 -3.171 0.306 0.579 H71C 9NU 70 9NU H72C H72C H 0 0 N N N 1.593 17.055 -4.114 -2.711 1.956 0.072 H72C 9NU 71 9NU H51C H51C H 0 0 N N N 4.623 17.817 -6.910 -3.066 -0.210 -3.379 H51C 9NU 72 9NU H52C H52C H 0 0 N N N 4.519 16.127 -6.310 -3.711 -1.168 -2.004 H52C 9NU 73 9NU H6 H6 H 0 1 N N N 2.413 17.809 -7.735 -4.403 1.710 -2.815 H6 9NU 74 9NU HA HA H 0 1 N N N 3.352 14.273 -7.032 -5.747 0.446 -4.486 HA 9NU 75 9NU H161 H161 H 0 0 N N N 1.963 12.564 -7.719 -7.751 -0.516 -5.155 H161 9NU 76 9NU H162 H162 H 0 0 N N N 0.777 13.845 -8.140 -7.582 -1.561 -3.724 H162 9NU 77 9NU H163 H163 H 0 0 N N N 2.007 13.330 -9.343 -8.388 0.020 -3.582 H163 9NU 78 9NU H14 H14 H 0 1 N N N 0.371 14.326 -4.727 -7.317 2.964 1.579 H14 9NU 79 9NU H10 H10 H 0 1 N N N -1.840 17.866 -5.676 -3.283 1.513 1.430 H10 9NU 80 9NU H13 H13 H 0 1 N N N -1.154 13.889 -2.843 -6.941 3.739 3.883 H13 9NU 81 9NU H12 H12 H 0 1 N N N -3.104 15.348 -2.464 -4.751 3.411 4.955 H12 9NU 82 9NU H11 H11 H 0 1 N N N -3.426 17.351 -3.863 -2.926 2.305 3.731 H11 9NU 83 # 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 9NU O3 C17 DOUB N N 1 9NU C17 C18 SING N N 2 9NU C17 N3 SING N N 3 9NU C18 C23 SING Y N 4 9NU C18 C19 DOUB Y N 5 9NU C23 C22 DOUB Y N 6 9NU C22 C21 SING Y N 7 9NU C21 C24 SING N N 8 9NU C21 C20 DOUB Y N 9 9NU C24 N4 SING N N 10 9NU N4 N5 SING Y N 11 9NU N4 C25 SING Y N 12 9NU N5 C27 DOUB Y N 13 9NU C27 C26 SING Y N 14 9NU C26 C25 DOUB Y N 15 9NU C20 C19 SING Y N 16 9NU N3 C2 SING N N 17 9NU C2 C1 SING N N 18 9NU C2 C3 SING N N 19 9NU C1 O4 SING N N 20 9NU C1 C SING N N 21 9NU O4 C28 SING N N 22 9NU C28 C31 SING N N 23 9NU C28 C30 SING N N 24 9NU C28 C29 SING N N 25 9NU C3 O DOUB N N 26 9NU C3 N SING N N 27 9NU N C4 SING N N 28 9NU C4 C7 SING N N 29 9NU C4 C5 SING N N 30 9NU C7 N1 SING N N 31 9NU N1 C6 SING N N 32 9NU N1 C8 SING N N 33 9NU C6 C15 SING N N 34 9NU C6 C5 SING N N 35 9NU C15 N2 SING N N 36 9NU C15 O2 DOUB N N 37 9NU N2 C16 SING N N 38 9NU C8 O1 DOUB N N 39 9NU C8 C9 SING N N 40 9NU C9 C14 SING Y N 41 9NU C9 C10 DOUB Y N 42 9NU C14 C13 DOUB Y N 43 9NU C13 C12 SING Y N 44 9NU C12 C11 DOUB Y N 45 9NU C11 C10 SING Y N 46 9NU N3 H3 SING N N 47 9NU C23 H23 SING N N 48 9NU C19 H19 SING N N 49 9NU C22 H22 SING N N 50 9NU C24 H241 SING N N 51 9NU C24 H242 SING N N 52 9NU C20 H20 SING N N 53 9NU C25 H25 SING N N 54 9NU C27 H27 SING N N 55 9NU C26 H26 SING N N 56 9NU C2 H2 SING N N 57 9NU C1 H1 SING N N 58 9NU C HC1 SING N N 59 9NU C HC2 SING N N 60 9NU C HC3 SING N N 61 9NU C31 H311 SING N N 62 9NU C31 H312 SING N N 63 9NU C31 H313 SING N N 64 9NU C30 H301 SING N N 65 9NU C30 H302 SING N N 66 9NU C30 H303 SING N N 67 9NU C29 H291 SING N N 68 9NU C29 H292 SING N N 69 9NU C29 H293 SING N N 70 9NU N H SING N N 71 9NU C4 H4 SING N N 72 9NU C7 H71C SING N N 73 9NU C7 H72C SING N N 74 9NU C5 H51C SING N N 75 9NU C5 H52C SING N N 76 9NU C6 H6 SING N N 77 9NU N2 HA SING N N 78 9NU C16 H161 SING N N 79 9NU C16 H162 SING N N 80 9NU C16 H163 SING N N 81 9NU C14 H14 SING N N 82 9NU C10 H10 SING N N 83 9NU C13 H13 SING N N 84 9NU C12 H12 SING N N 85 9NU C11 H11 SING N N 86 # 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 9NU InChI InChI 1.03 "InChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1" 9NU InChIKey InChI 1.03 CTUBNTAXILQBGR-FBZFJNBBSA-N 9NU SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C" 9NU SMILES CACTVS 3.385 "CNC(=O)[CH]1C[CH](CN1C(=O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4cccn4)cc3)[CH](C)OC(C)(C)C" 9NU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C" 9NU SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NC1CC(N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(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 9NU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-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 9NU "Create component" 2016-03-22 EBI 9NU "Initial release" 2016-11-30 RCSB #