data_U44 # _chem_comp.id U44 _chem_comp.name "(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-16 _chem_comp.pdbx_modified_date 2020-06-26 _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 262.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U44 _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 6WF5 _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 U44 C21 C1 C 0 1 N N N 4.908 1.742 0.312 -5.705 0.849 -0.126 C21 U44 1 U44 C22 C2 C 0 1 N N N 4.815 3.246 0.117 -4.567 -0.172 -0.083 C22 U44 2 U44 C24 C3 C 0 1 N N N 5.377 5.422 -2.845 -0.832 0.542 0.362 C24 U44 3 U44 C26 C4 C 0 1 N N N 4.151 4.177 -5.658 2.730 -0.482 0.659 C26 U44 4 U44 C28 C5 C 0 1 N N N 3.919 1.637 -5.564 4.793 0.084 -0.596 C28 U44 5 U44 S2 S1 S 0 1 N N N 6.656 1.236 0.332 -7.284 -0.015 -0.356 S2 U44 6 U44 N5 N1 N 0 1 N N N 5.155 3.692 -1.214 -3.292 0.526 0.103 N5 U44 7 U44 C23 C6 C 0 1 N N N 4.607 4.878 -1.670 -2.143 -0.176 0.171 C23 U44 8 U44 O6 O1 O 0 1 N N N 3.634 5.446 -1.177 -2.165 -1.385 0.079 O6 U44 9 U44 C25 C7 C 0 1 N N N 4.420 5.929 -3.905 0.307 -0.479 0.405 C25 U44 10 U44 N6 N2 N 0 1 N N N 3.688 4.852 -4.544 1.582 0.219 0.591 N6 U44 11 U44 O7 O2 O 0 1 N N N 5.146 4.474 -6.311 2.701 -1.695 0.661 O7 U44 12 U44 C27 C8 C 0 1 N N R 3.302 2.971 -6.018 4.051 0.240 0.733 C27 U44 13 U44 O8 O3 O 0 1 N N N 2.023 3.181 -5.411 3.822 1.626 0.991 O8 U44 14 U44 C29 C9 C 0 1 N N N 4.140 1.534 -4.067 3.888 0.543 -1.741 C29 U44 15 U44 C30 C10 C 0 1 N N N 5.198 1.332 -6.312 6.062 0.938 -0.574 C30 U44 16 U44 C31 C11 C 0 1 N N N 3.006 0.510 -5.941 5.170 -1.385 -0.800 C31 U44 17 U44 H1 H1 H 0 1 N N N 4.436 1.467 1.267 -5.729 1.407 0.810 H1 U44 18 U44 H2 H2 H 0 1 N N N 4.389 1.233 -0.514 -5.544 1.538 -0.956 H2 U44 19 U44 H3 H3 H 0 1 N N N 5.501 3.729 0.829 -4.728 -0.860 0.747 H3 U44 20 U44 H4 H4 H 0 1 N N N 3.783 3.559 0.333 -4.543 -0.730 -1.019 H4 U44 21 U44 H5 H5 H 0 1 N N N 6.002 4.624 -3.271 -0.671 1.231 -0.468 H5 U44 22 U44 H6 H6 H 0 1 N N N 6.018 6.250 -2.508 -0.856 1.100 1.298 H6 U44 23 U44 H7 H7 H 0 1 N N N 6.563 -0.049 0.503 -8.178 0.989 -0.375 H7 U44 24 U44 H8 H8 H 0 1 N N N 5.771 3.157 -1.792 -3.275 1.493 0.176 H8 U44 25 U44 H9 H9 H 0 1 N N N 4.995 6.470 -4.671 0.146 -1.167 1.235 H9 U44 26 U44 H10 H10 H 0 1 N N N 3.701 6.615 -3.434 0.331 -1.037 -0.531 H10 U44 27 U44 H11 H11 H 0 1 N N N 2.804 4.584 -4.160 1.599 1.186 0.664 H11 U44 28 U44 H12 H12 H 0 1 N N N 3.189 2.941 -7.112 4.652 -0.185 1.537 H12 U44 29 U44 H13 H13 H 0 1 N N N 1.453 2.447 -5.610 3.292 2.070 0.315 H13 U44 30 U44 H14 H14 H 0 1 N N N 3.201 1.759 -3.541 3.620 1.589 -1.596 H14 U44 31 U44 H15 H15 H 0 1 N N N 4.467 0.515 -3.814 4.417 0.431 -2.688 H15 U44 32 U44 H16 H16 H 0 1 N N N 4.913 2.254 -3.760 2.984 -0.066 -1.757 H16 U44 33 U44 H17 H17 H 0 1 N N N 5.609 0.374 -5.962 5.794 1.984 -0.429 H17 U44 34 U44 H18 H18 H 0 1 N N N 4.986 1.268 -7.389 6.706 0.611 0.242 H18 U44 35 U44 H19 H19 H 0 1 N N N 5.929 2.133 -6.129 6.591 0.827 -1.521 H19 U44 36 U44 H20 H20 H 0 1 N N N 2.035 0.641 -5.441 5.769 -1.484 -1.705 H20 U44 37 U44 H21 H21 H 0 1 N N N 2.859 0.506 -7.031 5.745 -1.735 0.057 H21 U44 38 U44 H22 H22 H 0 1 N N N 3.454 -0.445 -5.628 4.263 -1.982 -0.898 H22 U44 39 # # 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 U44 C30 C28 SING N N 1 U44 O7 C26 DOUB N N 2 U44 C27 C26 SING N N 3 U44 C27 C28 SING N N 4 U44 C27 O8 SING N N 5 U44 C31 C28 SING N N 6 U44 C26 N6 SING N N 7 U44 C28 C29 SING N N 8 U44 N6 C25 SING N N 9 U44 C25 C24 SING N N 10 U44 C24 C23 SING N N 11 U44 C23 N5 SING N N 12 U44 C23 O6 DOUB N N 13 U44 N5 C22 SING N N 14 U44 C22 C21 SING N N 15 U44 C21 S2 SING N N 16 U44 C21 H1 SING N N 17 U44 C21 H2 SING N N 18 U44 C22 H3 SING N N 19 U44 C22 H4 SING N N 20 U44 C24 H5 SING N N 21 U44 C24 H6 SING N N 22 U44 S2 H7 SING N N 23 U44 N5 H8 SING N N 24 U44 C25 H9 SING N N 25 U44 C25 H10 SING N N 26 U44 N6 H11 SING N N 27 U44 C27 H12 SING N N 28 U44 O8 H13 SING N N 29 U44 C29 H14 SING N N 30 U44 C29 H15 SING N N 31 U44 C29 H16 SING N N 32 U44 C30 H17 SING N N 33 U44 C30 H18 SING N N 34 U44 C30 H19 SING N N 35 U44 C31 H20 SING N N 36 U44 C31 H21 SING N N 37 U44 C31 H22 SING N N 38 # # 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 U44 SMILES ACDLabs 12.01 "C(S)CNC(CCNC(=O)C(C(C)(C)C)O)=O" U44 InChI InChI 1.03 "InChI=1S/C11H22N2O3S/c1-11(2,3)9(15)10(16)13-5-4-8(14)12-6-7-17/h9,15,17H,4-7H2,1-3H3,(H,12,14)(H,13,16)/t9-/m0/s1" U44 InChIKey InChI 1.03 YIIGMETYCAAZBV-VIFPVBQESA-N U44 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS" U44 SMILES CACTVS 3.385 "CC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS" U44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O" U44 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)NCCC(=O)NCCS)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 U44 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" U44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U44 "Create component" 2020-04-16 RCSB U44 "Initial release" 2020-07-01 RCSB ##