data_UED # _chem_comp.id UED _chem_comp.name "N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "GC373 bound form, GC376 bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-11 _chem_comp.pdbx_modified_date 2021-11-02 _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 405.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6WTK _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 UED C7 C1 C 0 1 N N N -13.735 -10.321 -0.082 4.418 0.196 -0.999 C7 UED 1 UED O8 O1 O 0 1 N N N -14.601 -11.267 -0.658 3.406 -0.129 -0.010 O8 UED 2 UED C9 C2 C 0 1 N N N -14.890 -12.422 0.105 2.164 -0.380 -0.466 C9 UED 3 UED O10 O2 O 0 1 N N N -14.768 -12.442 1.292 1.933 -0.328 -1.658 O10 UED 4 UED C1 C3 C 0 1 Y N N -12.246 -10.633 -0.363 5.735 0.443 -0.308 C1 UED 5 UED C2 C4 C 0 1 Y N N -11.853 -11.774 -1.068 6.064 1.716 0.117 C2 UED 6 UED C3 C5 C 0 1 Y N N -10.498 -12.017 -1.294 7.272 1.943 0.750 C3 UED 7 UED C4 C6 C 0 1 Y N N -9.527 -11.130 -0.825 8.150 0.896 0.959 C4 UED 8 UED C5 C7 C 0 1 Y N N -9.908 -9.992 -0.123 7.820 -0.378 0.535 C5 UED 9 UED C6 C8 C 0 1 Y N N -11.264 -9.754 0.106 6.610 -0.605 -0.094 C6 UED 10 UED N11 N1 N 0 1 N N N -15.363 -13.602 -0.602 1.178 -0.687 0.399 N11 UED 11 UED C12 C9 C 0 1 N N S -15.540 -14.869 0.064 -0.195 -0.851 -0.084 C12 UED 12 UED C17 C10 C 0 1 N N N -14.164 -15.361 0.493 -1.161 -0.495 1.017 C17 UED 13 UED O18 O3 O 0 1 N N N -13.296 -15.370 -0.305 -0.765 -0.380 2.158 O18 UED 14 UED C13 C11 C 0 1 N N N -16.124 -15.842 -0.951 -0.417 -2.305 -0.505 C13 UED 15 UED C14 C12 C 0 1 N N N -17.639 -15.647 -1.058 -1.798 -2.444 -1.149 C14 UED 16 UED C15 C13 C 0 1 N N N -18.277 -15.956 0.289 -1.828 -1.664 -2.465 C15 UED 17 UED C16 C14 C 0 1 N N N -18.249 -16.581 -2.115 -2.085 -3.922 -1.426 C16 UED 18 UED N19 N2 N 0 1 N N N -13.898 -15.811 1.853 -2.464 -0.302 0.734 N19 UED 19 UED C20 C15 C 0 1 N N S -12.563 -16.282 2.197 -3.383 0.149 1.782 C20 UED 20 UED C21 C16 C 0 1 N N N -12.660 -17.754 2.630 -3.885 -1.060 2.575 C21 UED 21 UED O22 O4 O 0 1 N N N -11.412 -18.392 2.606 -4.667 -1.898 1.722 O22 UED 22 UED C24 C17 C 0 1 N N N -12.028 -15.449 3.356 -4.572 0.869 1.143 C24 UED 23 UED C25 C18 C 0 1 N N S -11.672 -14.045 2.842 -4.085 2.146 0.455 C25 UED 24 UED C26 C19 C 0 1 N N N -10.515 -14.141 1.841 -5.274 2.909 -0.174 C26 UED 25 UED C27 C20 C 0 1 N N N -9.553 -12.987 2.223 -5.264 2.371 -1.622 C27 UED 26 UED N28 N3 N 0 1 N N N -9.921 -12.589 3.555 -3.881 1.947 -1.872 N28 UED 27 UED C29 C21 C 0 1 N N N -11.210 -13.231 3.949 -3.198 1.807 -0.723 C29 UED 28 UED O30 O5 O 0 1 N N N -11.782 -13.096 4.995 -2.039 1.460 -0.642 O30 UED 29 UED H1 H1 H 0 1 N N N -13.972 -9.329 -0.494 4.525 -0.635 -1.697 H1 UED 30 UED H2 H2 H 0 1 N N N -13.895 -10.313 1.006 4.120 1.092 -1.544 H2 UED 31 UED H3 H3 H 0 1 N N N -12.596 -12.466 -1.437 5.378 2.534 -0.046 H3 UED 32 UED H4 H4 H 0 1 N N N -10.197 -12.900 -1.837 7.529 2.938 1.082 H4 UED 33 UED H5 H5 H 0 1 N N N -8.481 -11.328 -1.007 9.093 1.073 1.454 H5 UED 34 UED H6 H6 H 0 1 N N N -9.163 -9.300 0.241 8.506 -1.196 0.698 H6 UED 35 UED H7 H7 H 0 1 N N N -11.561 -8.874 0.656 6.351 -1.601 -0.422 H7 UED 36 UED H8 H8 H 0 1 N N N -15.571 -13.533 -1.578 1.377 -0.800 1.342 H8 UED 37 UED H9 H9 H 0 1 N N N -16.204 -14.779 0.936 -0.361 -0.196 -0.939 H9 UED 38 UED H10 H10 H 0 1 N N N -15.912 -16.873 -0.630 0.349 -2.597 -1.223 H10 UED 39 UED H11 H11 H 0 1 N N N -15.664 -15.662 -1.934 -0.359 -2.951 0.371 H11 UED 40 UED H12 H12 H 0 1 N N N -17.852 -14.603 -1.332 -2.556 -2.047 -0.474 H12 UED 41 UED H13 H13 H 0 1 N N N -17.850 -15.295 1.058 -1.125 -2.109 -3.168 H13 UED 42 UED H14 H14 H 0 1 N N N -19.363 -15.792 0.226 -2.833 -1.699 -2.885 H14 UED 43 UED H15 H15 H 0 1 N N N -18.079 -17.004 0.556 -1.548 -0.627 -2.278 H15 UED 44 UED H16 H16 H 0 1 N N N -19.335 -16.417 -2.167 -2.064 -4.478 -0.489 H16 UED 45 UED H17 H17 H 0 1 N N N -17.799 -16.368 -3.096 -3.069 -4.021 -1.885 H17 UED 46 UED H18 H18 H 0 1 N N N -18.049 -17.627 -1.839 -1.328 -4.319 -2.102 H18 UED 47 UED H19 H19 H 0 1 N N N -14.623 -15.797 2.542 -2.794 -0.462 -0.164 H19 UED 48 UED H20 H20 H 0 1 N N N -11.886 -16.196 1.334 -2.862 0.832 2.452 H20 UED 49 UED H21 H21 H 0 1 N N N -12.796 -15.371 4.139 -5.040 0.215 0.407 H21 UED 50 UED H22 H22 H 0 1 N N N -11.129 -15.929 3.771 -5.298 1.126 1.914 H22 UED 51 UED H23 H23 H 0 1 N N N -12.549 -13.592 2.357 -3.553 2.781 1.163 H23 UED 52 UED H24 H24 H 0 1 N N N -10.883 -14.013 0.812 -6.208 2.658 0.329 H24 UED 53 UED H25 H25 H 0 1 N N N -10.007 -15.113 1.930 -5.101 3.985 -0.156 H25 UED 54 UED H26 H26 H 0 1 N N N -8.510 -13.336 2.203 -5.941 1.522 -1.714 H26 UED 55 UED H27 H27 H 0 1 N N N -9.671 -12.144 1.526 -5.549 3.159 -2.319 H27 UED 56 UED H28 H28 H 0 1 N N N -9.390 -11.971 4.134 -3.509 1.788 -2.753 H28 UED 57 UED H29 H29 H 0 1 N Y N -13.061 -17.797 3.653 -3.033 -1.623 2.956 H29 UED 58 UED H30 H30 H 0 1 N N N -13.341 -18.281 1.946 -4.497 -0.718 3.409 H30 UED 59 UED H31 H31 H 0 1 N N N -11.513 -19.296 2.879 -5.019 -2.685 2.159 H31 UED 60 # # 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 UED C16 C14 SING N N 1 UED C3 C2 DOUB Y N 2 UED C3 C4 SING Y N 3 UED C2 C1 SING Y N 4 UED C14 C13 SING N N 5 UED C14 C15 SING N N 6 UED C13 C12 SING N N 7 UED C4 C5 DOUB Y N 8 UED O8 C7 SING N N 9 UED O8 C9 SING N N 10 UED N11 C12 SING N N 11 UED N11 C9 SING N N 12 UED C1 C7 SING N N 13 UED C1 C6 DOUB Y N 14 UED O18 C17 DOUB N N 15 UED C5 C6 SING Y N 16 UED C12 C17 SING N N 17 UED C9 O10 DOUB N N 18 UED C17 N19 SING N N 19 UED C26 C27 SING N N 20 UED C26 C25 SING N N 21 UED N19 C20 SING N N 22 UED C20 C21 SING N N 23 UED C20 C24 SING N N 24 UED C27 N28 SING N N 25 UED O22 C21 SING N N 26 UED C25 C24 SING N N 27 UED C25 C29 SING N N 28 UED N28 C29 SING N N 29 UED C29 O30 DOUB N N 30 UED C7 H1 SING N N 31 UED C7 H2 SING N N 32 UED C2 H3 SING N N 33 UED C3 H4 SING N N 34 UED C4 H5 SING N N 35 UED C5 H6 SING N N 36 UED C6 H7 SING N N 37 UED N11 H8 SING N N 38 UED C12 H9 SING N N 39 UED C13 H10 SING N N 40 UED C13 H11 SING N N 41 UED C14 H12 SING N N 42 UED C15 H13 SING N N 43 UED C15 H14 SING N N 44 UED C15 H15 SING N N 45 UED C16 H16 SING N N 46 UED C16 H17 SING N N 47 UED C16 H18 SING N N 48 UED N19 H19 SING N N 49 UED C20 H20 SING N N 50 UED C24 H21 SING N N 51 UED C24 H22 SING N N 52 UED C25 H23 SING N N 53 UED C26 H24 SING N N 54 UED C26 H25 SING N N 55 UED C27 H26 SING N N 56 UED C27 H27 SING N N 57 UED N28 H28 SING N N 58 UED C21 H29 SING N N 59 UED C21 H30 SING N N 60 UED O22 H31 SING N N 61 # # 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 UED SMILES ACDLabs 12.01 "C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2" UED InChI InChI 1.03 "InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1" UED InChIKey InChI 1.03 JUCVXDDMQHPCKT-BZSNNMDCSA-N UED SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O" UED SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O" UED SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2" UED SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2" # # 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 UED "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide" UED "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-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 UED "Create component" 2020-05-11 RCSB UED "Modify synonyms" 2020-05-13 RCSB UED "Initial release" 2020-05-20 RCSB UED "Modify synonyms" 2021-03-01 PDBE UED "Modify synonyms" 2021-11-02 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 UED "GC373 bound form" AUTHOR ? 2 UED "GC376 bound form" AUTHOR ? ##