data_GHY # _chem_comp.id GHY _chem_comp.name "propan-2-yl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-15 _chem_comp.pdbx_modified_date 2020-08-25 _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 391.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHY _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 5C1Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 GHY O25 O1 O 0 1 N N N 6.686 5.965 -2.851 -0.674 0.972 2.023 O25 GHY 1 GHY C23 C1 C 0 1 N N N 7.086 7.061 -2.531 -0.645 0.165 1.118 C23 GHY 2 GHY C15 C2 C 0 1 N N S 7.669 7.309 -1.183 0.650 -0.118 0.401 C15 GHY 3 GHY C16 C3 C 0 1 N N N 8.823 6.303 -1.026 1.005 -1.598 0.554 C16 GHY 4 GHY C17 C4 C 0 1 Y N N 10.090 6.781 -0.314 2.233 -1.908 -0.263 C17 GHY 5 GHY C22 C5 C 0 1 Y N N 11.094 5.831 -0.105 3.488 -1.786 0.303 C22 GHY 6 GHY C21 C6 C 0 1 Y N N 12.279 6.175 0.558 4.615 -2.070 -0.446 C21 GHY 7 GHY C20 C7 C 0 1 Y N N 12.473 7.483 1.021 4.486 -2.475 -1.761 C20 GHY 8 GHY C19 C8 C 0 1 Y N N 11.485 8.444 0.820 3.230 -2.597 -2.327 C19 GHY 9 GHY C18 C9 C 0 1 Y N N 10.311 8.096 0.153 2.104 -2.318 -1.576 C18 GHY 10 GHY N13 N1 N 0 1 N N N 6.516 7.201 -0.242 1.717 0.702 0.980 N13 GHY 11 GHY C12 C10 C 0 1 N N N 5.859 6.119 0.200 2.800 1.018 0.242 C12 GHY 12 GHY O11 O2 O 0 1 N N N 4.724 6.356 1.108 3.780 1.772 0.773 O11 GHY 13 GHY C10 C11 C 0 1 N N N 4.681 5.599 2.328 4.916 2.073 -0.080 C10 GHY 14 GHY C1 C12 C 0 1 N N N 4.354 4.131 2.035 4.650 3.372 -0.844 C1 GHY 15 GHY C5 C13 C 0 1 N N N 3.652 6.235 3.271 6.171 2.236 0.780 C5 GHY 16 GHY O14 O3 O 0 1 N N N 6.146 4.973 -0.122 2.890 0.623 -0.904 O14 GHY 17 GHY N24 N2 N 0 1 N N N 6.945 8.019 -3.331 -1.770 -0.483 0.757 N24 GHY 18 GHY C26 C14 C 0 1 N N S 6.318 7.716 -4.618 -3.028 -0.213 1.457 C26 GHY 19 GHY C27 C15 C 0 1 N N N 7.360 8.060 -5.731 -3.125 -1.107 2.695 C27 GHY 20 GHY O28 O4 O 0 1 N N N 8.486 7.527 -5.317 -3.205 -2.475 2.289 O28 GHY 21 GHY C29 C16 C 0 1 N N N 5.018 8.574 -4.626 -4.205 -0.504 0.524 C29 GHY 22 GHY C30 C17 C 0 1 N N S 4.009 8.550 -3.448 -4.179 0.476 -0.651 C30 GHY 23 GHY C31 C18 C 0 1 N N N 3.066 7.346 -3.366 -4.416 1.921 -0.155 C31 GHY 24 GHY C32 C19 C 0 1 N N N 1.672 7.850 -2.932 -5.259 2.514 -1.306 C32 GHY 25 GHY N33 N3 N 0 1 N N N 1.880 9.284 -2.987 -5.926 1.368 -1.934 N33 GHY 26 GHY C34 C20 C 0 1 N N N 2.960 9.639 -3.555 -5.336 0.211 -1.588 C34 GHY 27 GHY O1 O5 O 0 1 N N N 3.047 10.791 -4.236 -5.682 -0.887 -1.971 O1 GHY 28 GHY H1 H1 H 0 1 N N N 8.079 8.329 -1.143 0.540 0.122 -0.656 H1 GHY 29 GHY H2 H2 H 0 1 N N N 8.434 5.442 -0.462 1.202 -1.818 1.604 H2 GHY 30 GHY H3 H3 H 0 1 N N N 9.116 5.978 -2.035 0.173 -2.209 0.205 H3 GHY 31 GHY H4 H4 H 0 1 N N N 10.954 4.820 -0.459 3.589 -1.470 1.331 H4 GHY 32 GHY H5 H5 H 0 1 N N N 13.045 5.430 0.713 5.595 -1.975 -0.004 H5 GHY 33 GHY H6 H6 H 0 1 N N N 13.387 7.746 1.533 5.366 -2.697 -2.347 H6 GHY 34 GHY H7 H7 H 0 1 N N N 11.627 9.453 1.179 3.129 -2.913 -3.355 H7 GHY 35 GHY H8 H8 H 0 1 N N N 9.554 8.848 -0.010 1.123 -2.417 -2.017 H8 GHY 36 GHY H9 H9 H 0 1 N N N 6.181 8.073 0.115 1.645 1.018 1.894 H9 GHY 37 GHY H10 H10 H 0 1 N N N 5.665 5.639 2.818 5.064 1.259 -0.789 H10 GHY 38 GHY H11 H11 H 0 1 N N N 4.325 3.566 2.978 4.502 4.187 -0.135 H11 GHY 39 GHY H12 H12 H 0 1 N N N 3.375 4.066 1.538 5.503 3.598 -1.484 H12 GHY 40 GHY H13 H13 H 0 1 N N N 5.128 3.707 1.378 3.756 3.257 -1.456 H13 GHY 41 GHY H14 H14 H 0 1 N N N 3.611 5.663 4.209 6.361 1.311 1.325 H14 GHY 42 GHY H15 H15 H 0 1 N N N 3.945 7.273 3.487 7.024 2.462 0.140 H15 GHY 43 GHY H16 H16 H 0 1 N N N 2.662 6.226 2.792 6.023 3.050 1.489 H16 GHY 44 GHY H17 H17 H 0 1 N N N 7.247 8.944 -3.100 -1.747 -1.129 0.033 H17 GHY 45 GHY H18 H18 H 0 1 N N N 6.054 6.650 -4.682 -3.057 0.834 1.762 H18 GHY 46 GHY H19 H19 H 0 1 N N N 7.465 9.150 -5.840 -2.242 -0.964 3.317 H19 GHY 47 GHY H20 H20 H 0 1 N N N 7.056 7.623 -6.694 -4.017 -0.845 3.264 H20 GHY 48 GHY H21 H21 H 0 1 N N N 9.171 7.699 -5.952 -3.270 -3.100 3.024 H21 GHY 49 GHY H22 H22 H 0 1 N N N 5.340 9.620 -4.734 -4.126 -1.524 0.148 H22 GHY 50 GHY H23 H23 H 0 1 N N N 4.454 8.270 -5.520 -5.140 -0.390 1.071 H23 GHY 51 GHY H24 H24 H 0 1 N N N 4.556 8.653 -2.499 -3.230 0.406 -1.184 H24 GHY 52 GHY H25 H25 H 0 1 N N N 2.996 6.861 -4.351 -4.975 1.926 0.781 H25 GHY 53 GHY H26 H26 H 0 1 N N N 3.447 6.625 -2.628 -3.472 2.456 -0.047 H26 GHY 54 GHY H27 H27 H 0 1 N N N 0.887 7.526 -3.632 -5.999 3.211 -0.911 H27 GHY 55 GHY H28 H28 H 0 1 N N N 1.418 7.515 -1.915 -4.614 3.018 -2.025 H28 GHY 56 GHY H29 H29 H 0 1 N N N 1.227 9.940 -2.609 -6.694 1.436 -2.523 H29 GHY 57 # # 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 GHY C27 O28 SING N N 1 GHY C27 C26 SING N N 2 GHY C29 C26 SING N N 3 GHY C29 C30 SING N N 4 GHY C26 N24 SING N N 5 GHY O1 C34 DOUB N N 6 GHY C34 C30 SING N N 7 GHY C34 N33 SING N N 8 GHY C30 C31 SING N N 9 GHY C31 C32 SING N N 10 GHY N24 C23 SING N N 11 GHY N33 C32 SING N N 12 GHY O25 C23 DOUB N N 13 GHY C23 C15 SING N N 14 GHY C15 C16 SING N N 15 GHY C15 N13 SING N N 16 GHY C16 C17 SING N N 17 GHY C17 C22 DOUB Y N 18 GHY C17 C18 SING Y N 19 GHY N13 C12 SING N N 20 GHY O14 C12 DOUB N N 21 GHY C22 C21 SING Y N 22 GHY C18 C19 DOUB Y N 23 GHY C12 O11 SING N N 24 GHY C21 C20 DOUB Y N 25 GHY C19 C20 SING Y N 26 GHY O11 C10 SING N N 27 GHY C1 C10 SING N N 28 GHY C10 C5 SING N N 29 GHY C15 H1 SING N N 30 GHY C16 H2 SING N N 31 GHY C16 H3 SING N N 32 GHY C22 H4 SING N N 33 GHY C21 H5 SING N N 34 GHY C20 H6 SING N N 35 GHY C19 H7 SING N N 36 GHY C18 H8 SING N N 37 GHY N13 H9 SING N N 38 GHY C10 H10 SING N N 39 GHY C1 H11 SING N N 40 GHY C1 H12 SING N N 41 GHY C1 H13 SING N N 42 GHY C5 H14 SING N N 43 GHY C5 H15 SING N N 44 GHY C5 H16 SING N N 45 GHY N24 H17 SING N N 46 GHY C26 H18 SING N N 47 GHY C27 H19 SING N N 48 GHY C27 H20 SING N N 49 GHY O28 H21 SING N N 50 GHY C29 H22 SING N N 51 GHY C29 H23 SING N N 52 GHY C30 H24 SING N N 53 GHY C31 H25 SING N N 54 GHY C31 H26 SING N N 55 GHY C32 H27 SING N N 56 GHY C32 H28 SING N N 57 GHY N33 H29 SING N N 58 # # 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 GHY InChI InChI 1.03 "InChI=1S/C20H29N3O5/c1-13(2)28-20(27)23-17(10-14-6-4-3-5-7-14)19(26)22-16(12-24)11-15-8-9-21-18(15)25/h3-7,13,15-17,24H,8-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1" GHY InChIKey InChI 1.03 DESRATCONZEYFJ-ULQDDVLXSA-N GHY SMILES_CANONICAL CACTVS 3.385 "CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O" GHY SMILES CACTVS 3.385 "CC(C)OC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O" GHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO" GHY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO" # _pdbx_chem_comp_identifier.comp_id GHY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "propan-2-yl ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GHY "Create component" 2012-08-15 PDBJ GHY "Initial release" 2016-06-01 RCSB GHY "Modify descriptor" 2020-08-25 PDBJ GHY "Modify formula" 2020-08-25 PDBJ GHY "Modify name" 2020-08-25 PDBJ ##