data_DUY # _chem_comp.id DUY _chem_comp.name "(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H40 Br N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-08 _chem_comp.pdbx_modified_date 2018-01-05 _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 606.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUY _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 6BJO _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 DUY C1 C1 C 0 1 N N N -12.643 9.510 -8.775 3.156 1.262 0.010 C1 DUY 1 DUY C2 C2 C 0 1 N N S -12.858 10.779 -9.602 4.092 1.089 1.179 C2 DUY 2 DUY C3 C3 C 0 1 N N N -10.841 11.448 -10.821 5.812 -0.268 -0.040 C3 DUY 3 DUY O4 O1 O 0 1 N N N -18.289 8.196 -4.364 -5.063 3.683 1.332 O4 DUY 4 DUY C5 C4 C 0 1 N N N -9.310 11.209 -7.758 8.905 -1.592 -1.552 C5 DUY 5 DUY C6 C5 C 0 1 N N N -8.549 12.999 -9.295 6.596 -1.576 -2.507 C6 DUY 6 DUY O6 O2 O 0 1 N N N -13.760 7.385 -3.982 -1.327 1.713 1.758 O6 DUY 7 DUY C7 C6 C 0 1 N N N -8.079 10.560 -9.644 7.073 -2.853 -0.413 C7 DUY 8 DUY C8 C7 C 0 1 N N N -12.934 11.053 -11.986 6.350 1.880 1.146 C8 DUY 9 DUY C9 C8 C 0 1 N N N -14.283 10.579 -11.467 5.655 2.477 2.400 C9 DUY 10 DUY C10 C9 C 0 1 N N N -14.351 10.735 -9.939 4.159 2.396 1.996 C10 DUY 11 DUY C15 C10 C 0 1 N N S -16.170 8.630 -3.500 -3.066 2.927 0.092 C15 DUY 12 DUY C16 C11 C 0 1 N N N -16.529 8.886 -2.021 -3.500 3.577 -1.223 C16 DUY 13 DUY C17 C12 C 0 1 N N N -15.277 8.910 -1.122 -4.655 2.774 -1.871 C17 DUY 14 DUY C18 C13 C 0 1 N N N -15.130 10.308 -0.592 -5.343 3.829 -2.772 C18 DUY 15 DUY C19 C14 C 0 1 N N N -16.479 10.933 -0.768 -5.281 5.130 -1.946 C19 DUY 16 DUY C20 C15 C 0 1 N N N -17.036 10.305 -1.962 -4.109 4.970 -0.961 C20 DUY 17 DUY C21 C16 C 0 1 N N N -17.226 8.830 -4.539 -4.280 2.664 0.946 C21 DUY 18 DUY OH O3 O 0 1 N N N -11.938 8.687 -9.358 3.602 1.485 -1.095 OH DUY 19 DUY N N1 N 0 1 N N N -12.082 10.844 -10.852 5.450 0.802 0.695 N DUY 20 DUY O O4 O 0 1 N N N -10.277 11.262 -9.615 7.094 -0.418 -0.424 O DUY 21 DUY C C17 C 0 1 N N N -9.131 11.552 -9.189 7.412 -1.594 -1.213 C DUY 22 DUY O3 O5 O 0 1 N N N -10.395 12.145 -11.715 4.982 -1.097 -0.357 O3 DUY 23 DUY N2 N2 N 0 1 N N N -12.532 9.628 -7.394 1.825 1.164 0.193 N2 DUY 24 DUY CE1 C18 C 0 1 N N N -12.154 8.438 -6.703 0.900 1.331 -0.937 CE1 DUY 25 DUY CD1 C19 C 0 1 N N N -11.562 8.554 -5.325 -0.022 0.110 -1.003 CD1 DUY 26 DUY CG C20 C 0 1 N N N -12.458 9.442 -4.418 -0.711 -0.078 0.350 CG DUY 27 DUY CB C21 C 0 1 N N N -13.753 8.614 -4.105 -1.496 1.163 0.691 CB DUY 28 DUY N3 N3 N 0 1 N N N -14.931 9.331 -3.860 -2.385 1.661 -0.191 N3 DUY 29 DUY O5 O6 O 0 1 N N N -16.995 9.774 -5.375 -4.548 1.535 1.284 O5 DUY 30 DUY CD2 C22 C 0 1 Y N N -11.909 9.814 -3.083 -1.645 -1.259 0.278 CD2 DUY 31 DUY CE2 C23 C 0 1 Y N N -12.063 11.114 -2.575 -2.461 -1.561 1.353 CE2 DUY 32 DUY C24 C24 C 0 1 Y N N -11.741 11.532 -1.305 -3.318 -2.643 1.288 C24 DUY 33 DUY C25 C25 C 0 1 Y N N -11.273 10.454 -0.592 -3.360 -3.424 0.147 C25 DUY 34 DUY BR1 BR1 BR 0 0 N N N -10.588 10.775 1.181 -4.533 -4.905 0.056 BR1 DUY 35 DUY C26 C26 C 0 1 Y N N -11.042 9.182 -1.012 -2.544 -3.121 -0.929 C26 DUY 36 DUY C27 C27 C 0 1 Y N N -11.394 8.817 -2.294 -1.691 -2.036 -0.864 C27 DUY 37 DUY C28 C28 C 0 1 N N N -12.714 10.602 -5.316 0.343 -0.328 1.431 C28 DUY 38 DUY C29 C29 C 0 1 N N N -13.446 10.380 -6.591 1.270 0.883 1.524 C29 DUY 39 DUY H1 H1 H 0 1 N N N -12.650 11.661 -8.979 3.745 0.273 1.814 H1 DUY 40 DUY H2 H2 H 0 1 N N N -18.952 8.517 -4.964 -5.830 3.465 1.879 H2 DUY 41 DUY H3 H3 H 0 1 N N N -10.064 11.875 -7.312 9.147 -0.696 -2.122 H3 DUY 42 DUY H4 H4 H 0 1 N N N -9.645 10.165 -7.670 9.486 -1.605 -0.631 H4 DUY 43 DUY H5 H5 H 0 1 N N N -8.353 11.332 -7.229 9.143 -2.475 -2.145 H5 DUY 44 DUY H6 H6 H 0 1 N N N -9.307 13.725 -8.966 5.533 -1.577 -2.266 H6 DUY 45 DUY H7 H7 H 0 1 N N N -7.659 13.084 -8.655 6.838 -0.679 -3.077 H7 DUY 46 DUY H8 H8 H 0 1 N N N -8.271 13.207 -10.339 6.835 -2.459 -3.100 H8 DUY 47 DUY H9 H9 H 0 1 N N N -7.097 10.857 -9.246 7.312 -3.736 -1.006 H9 DUY 48 DUY H10 H10 H 0 1 N N N -8.336 9.557 -9.273 7.655 -2.866 0.508 H10 DUY 49 DUY H11 H11 H 0 1 N N N -8.040 10.546 -10.743 6.010 -2.854 -0.172 H11 DUY 50 DUY H12 H12 H 0 1 N N N -12.605 10.453 -12.848 6.450 2.639 0.370 H12 DUY 51 DUY H13 H13 H 0 1 N N N -12.967 12.115 -12.270 7.326 1.474 1.410 H13 DUY 52 DUY H14 H14 H 0 1 N N N -15.081 11.179 -11.929 5.853 1.869 3.283 H14 DUY 53 DUY H15 H15 H 0 1 N N N -14.421 9.520 -11.730 5.962 3.510 2.562 H15 DUY 54 DUY H16 H16 H 0 1 N N N -14.862 11.664 -9.647 3.880 3.251 1.380 H16 DUY 55 DUY H17 H17 H 0 1 N N N -14.850 9.878 -9.464 3.523 2.333 2.879 H17 DUY 56 DUY H18 H18 H 0 1 N N N -15.923 7.559 -3.545 -2.387 3.595 0.621 H18 DUY 57 DUY H19 H19 H 0 1 N N N -17.275 8.165 -1.656 -2.655 3.653 -1.907 H19 DUY 58 DUY H20 H20 H 0 1 N N N -15.399 8.203 -0.288 -4.265 1.950 -2.469 H20 DUY 59 DUY H21 H21 H 0 1 N N N -14.388 8.635 -1.708 -5.345 2.407 -1.110 H21 DUY 60 DUY H22 H22 H 0 1 N N N -14.848 10.291 0.471 -4.796 3.945 -3.708 H22 DUY 61 DUY H23 H23 H 0 1 N N N -14.370 10.861 -1.164 -6.377 3.548 -2.968 H23 DUY 62 DUY H24 H24 H 0 1 N N N -16.385 12.020 -0.911 -5.102 5.982 -2.603 H24 DUY 63 DUY H25 H25 H 0 1 N N N -17.115 10.732 0.107 -6.213 5.270 -1.399 H25 DUY 64 DUY H26 H26 H 0 1 N N N -16.713 10.855 -2.858 -4.473 5.032 0.064 H26 DUY 65 DUY H27 H27 H 0 1 N N N -18.135 10.307 -1.907 -3.363 5.744 -1.140 H27 DUY 66 DUY H28 H28 H 0 1 N N N -13.057 7.815 -6.615 0.304 2.232 -0.792 H28 DUY 67 DUY H29 H29 H 0 1 N N N -11.412 7.922 -7.331 1.467 1.411 -1.865 H29 DUY 68 DUY H30 H30 H 0 1 N N N -11.480 7.551 -4.881 -0.775 0.264 -1.777 H30 DUY 69 DUY H31 H31 H 0 1 N N N -10.562 9.006 -5.398 0.565 -0.778 -1.239 H31 DUY 70 DUY H32 H32 H 0 1 N N N -14.928 10.328 -3.931 -2.573 1.182 -1.013 H32 DUY 71 DUY H33 H33 H 0 1 N N N -12.473 11.855 -3.245 -2.428 -0.952 2.244 H33 DUY 72 DUY H34 H34 H 0 1 N N N -11.839 12.540 -0.930 -3.954 -2.880 2.127 H34 DUY 73 DUY H35 H35 H 0 1 N N N -10.586 8.463 -0.347 -2.576 -3.731 -1.820 H35 DUY 74 DUY H36 H36 H 0 1 N N N -11.272 7.807 -2.655 -1.057 -1.796 -1.705 H36 DUY 75 DUY H37 H37 H 0 1 N N N -11.735 11.030 -5.577 -0.150 -0.484 2.390 H37 DUY 76 DUY H38 H38 H 0 1 N N N -13.292 11.337 -4.736 0.927 -1.211 1.173 H38 DUY 77 DUY H39 H39 H 0 1 N N N -13.691 11.338 -7.072 2.081 0.668 2.220 H39 DUY 78 DUY H40 H40 H 0 1 N N N -14.371 9.811 -6.416 0.705 1.747 1.874 H40 DUY 79 # 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 DUY C8 C9 SING N N 1 DUY C8 N SING N N 2 DUY O3 C3 DOUB N N 3 DUY C9 C10 SING N N 4 DUY N C3 SING N N 5 DUY N C2 SING N N 6 DUY C3 O SING N N 7 DUY C10 C2 SING N N 8 DUY C7 C SING N N 9 DUY O C SING N N 10 DUY C2 C1 SING N N 11 DUY OH C1 DOUB N N 12 DUY C6 C SING N N 13 DUY C C5 SING N N 14 DUY C1 N2 SING N N 15 DUY N2 CE1 SING N N 16 DUY N2 C29 SING N N 17 DUY CE1 CD1 SING N N 18 DUY C29 C28 SING N N 19 DUY O5 C21 DOUB N N 20 DUY CD1 CG SING N N 21 DUY C28 CG SING N N 22 DUY C21 O4 SING N N 23 DUY C21 C15 SING N N 24 DUY CG CB SING N N 25 DUY CG CD2 SING N N 26 DUY CB O6 DOUB N N 27 DUY CB N3 SING N N 28 DUY N3 C15 SING N N 29 DUY C15 C16 SING N N 30 DUY CD2 CE2 DOUB Y N 31 DUY CD2 C27 SING Y N 32 DUY CE2 C24 SING Y N 33 DUY C27 C26 DOUB Y N 34 DUY C16 C20 SING N N 35 DUY C16 C17 SING N N 36 DUY C20 C19 SING N N 37 DUY C24 C25 DOUB Y N 38 DUY C17 C18 SING N N 39 DUY C26 C25 SING Y N 40 DUY C19 C18 SING N N 41 DUY C25 BR1 SING N N 42 DUY C2 H1 SING N N 43 DUY O4 H2 SING N N 44 DUY C5 H3 SING N N 45 DUY C5 H4 SING N N 46 DUY C5 H5 SING N N 47 DUY C6 H6 SING N N 48 DUY C6 H7 SING N N 49 DUY C6 H8 SING N N 50 DUY C7 H9 SING N N 51 DUY C7 H10 SING N N 52 DUY C7 H11 SING N N 53 DUY C8 H12 SING N N 54 DUY C8 H13 SING N N 55 DUY C9 H14 SING N N 56 DUY C9 H15 SING N N 57 DUY C10 H16 SING N N 58 DUY C10 H17 SING N N 59 DUY C15 H18 SING N N 60 DUY C16 H19 SING N N 61 DUY C17 H20 SING N N 62 DUY C17 H21 SING N N 63 DUY C18 H22 SING N N 64 DUY C18 H23 SING N N 65 DUY C19 H24 SING N N 66 DUY C19 H25 SING N N 67 DUY C20 H26 SING N N 68 DUY C20 H27 SING N N 69 DUY CE1 H28 SING N N 70 DUY CE1 H29 SING N N 71 DUY CD1 H30 SING N N 72 DUY CD1 H31 SING N N 73 DUY N3 H32 SING N N 74 DUY CE2 H33 SING N N 75 DUY C24 H34 SING N N 76 DUY C26 H35 SING N N 77 DUY C27 H36 SING N N 78 DUY C28 H37 SING N N 79 DUY C28 H38 SING N N 80 DUY C29 H39 SING N N 81 DUY C29 H40 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 DUY SMILES ACDLabs 12.01 "C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O" DUY InChI InChI 1.03 "InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1" DUY InChIKey InChI 1.03 CZJLHKGARYEGAY-GOTSBHOMSA-N DUY SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4" DUY SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N[CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4" DUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O" DUY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O" # 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 DUY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid" DUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-(4-bromophenyl)-1-[(2~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonyl-piperidin-4-yl]carbonylamino]-2-cyclopentyl-ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DUY "Create component" 2017-11-08 RCSB DUY "Initial release" 2018-01-10 RCSB #