data_59H # _chem_comp.id 59H _chem_comp.name "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-27 _chem_comp.pdbx_modified_date 2016-01-08 _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 463.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59H _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 5DF7 _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 59H N1 N1 N 0 1 N N N -2.603 5.960 22.792 -0.591 -0.567 -0.086 N1 59H 1 59H C3 C1 C 0 1 N N N -7.070 4.712 21.145 -5.851 0.520 1.342 C3 59H 2 59H N N2 N 0 1 N N N -0.093 8.319 23.543 3.081 -0.409 0.252 N 59H 3 59H CA C2 C 0 1 N N R -1.454 8.243 23.056 1.809 -0.036 -0.371 CA 59H 4 59H C C3 C 0 1 N N N -1.993 6.944 23.646 0.680 -0.757 0.320 C 59H 5 59H O O1 O 0 1 N N N -1.887 6.725 24.854 0.915 -1.508 1.243 O 59H 6 59H CX1 C4 C 0 1 Y N N -2.312 9.490 23.243 1.605 1.452 -0.247 CX1 59H 7 59H CX2 C5 C 0 1 Y N N -1.873 10.638 24.149 1.071 2.167 -1.303 CX2 59H 8 59H CX3 C6 C 0 1 Y N N -2.678 11.741 24.273 0.885 3.532 -1.189 CX3 59H 9 59H CX4 C7 C 0 1 Y N N -3.961 11.828 23.538 1.233 4.182 -0.020 CX4 59H 10 59H CX5 C8 C 0 1 Y N N -4.357 10.780 22.709 1.767 3.467 1.036 CX5 59H 11 59H CX6 C9 C 0 1 Y N N -3.479 9.565 22.564 1.948 2.101 0.924 CX6 59H 12 59H CX7 C10 C 0 1 N N N 1.015 8.831 22.761 4.227 -0.324 -0.452 CX7 59H 13 59H OX1 O2 O 0 1 N N N 0.840 9.283 21.631 4.195 -0.026 -1.630 OX1 59H 14 59H NX1 N3 N 0 1 N N N 2.346 8.806 23.334 5.407 -0.569 0.149 NX1 59H 15 59H CX8 C11 C 0 1 N N N 3.569 9.295 22.698 5.577 -1.045 1.531 CX8 59H 16 59H CX9 C12 C 0 1 N N N 4.664 9.076 23.710 7.105 -1.154 1.698 CX9 59H 17 59H NX2 N4 N 0 1 N N N 4.107 8.196 24.681 7.634 -0.729 0.394 NX2 59H 18 59H CXA C13 C 0 1 N N N 2.680 8.290 24.614 6.612 -0.425 -0.417 CXA 59H 19 59H OX2 O3 O 0 1 N N N 1.899 7.951 25.493 6.765 -0.047 -1.562 OX2 59H 20 59H CA1 C14 C 0 1 N N R -3.072 4.708 23.322 -1.688 -1.267 0.586 CA1 59H 21 59H C1 C15 C 0 1 N N N -2.910 3.757 22.185 -1.852 -2.638 -0.017 C1 59H 22 59H O1 O4 O 0 1 N N N -2.788 4.149 21.017 -1.128 -2.994 -0.916 O1 59H 23 59H N3 N5 N 0 1 N N N -5.390 4.157 22.737 -4.126 -1.154 1.081 N3 59H 24 59H CA3 C16 C 0 1 N N S -6.084 5.276 22.146 -5.406 -0.680 0.546 CA3 59H 25 59H O3 O5 O 0 1 N N N -7.483 5.401 20.152 -5.051 1.131 2.011 O3 59H 26 59H OXT O6 O 0 1 N N N -7.477 3.519 21.316 -7.135 0.910 1.307 OXT 59H 27 59H CXB C17 C 0 1 N N N -6.943 7.545 22.887 -6.184 -1.223 -1.794 CXB 59H 28 59H CXC C18 C 0 1 N N N -6.674 6.123 23.322 -5.324 -0.287 -0.942 CXC 59H 29 59H CXD C19 C 0 1 N N R -4.529 4.580 23.800 -2.984 -0.473 0.410 CXD 59H 30 59H S4 S1 S 0 1 N N N -5.269 6.034 24.426 -3.545 -0.499 -1.344 S4 59H 31 59H CXE C20 C 0 1 N N N -7.891 5.508 23.940 -5.755 1.168 -1.139 CXE 59H 32 59H H1 H1 H 0 1 N N N -2.702 6.149 21.815 -0.779 0.037 -0.822 H1 59H 33 59H H2 H2 H 0 1 N N N 0.094 8.000 24.472 3.099 -0.717 1.172 H2 59H 34 59H H3 H3 H 0 1 N N N -1.394 8.079 21.970 1.825 -0.314 -1.425 H3 59H 35 59H H4 H4 H 0 1 N N N -0.938 10.582 24.687 0.800 1.659 -2.217 H4 59H 36 59H H5 H5 H 0 1 N N N -2.373 12.555 24.914 0.468 4.091 -2.014 H5 59H 37 59H H6 H6 H 0 1 N N N -4.588 12.701 23.644 1.087 5.248 0.069 H6 59H 38 59H H7 H7 H 0 1 N N N -5.292 10.839 22.171 2.039 3.974 1.950 H7 59H 39 59H H8 H8 H 0 1 N N N -3.781 8.754 21.918 2.365 1.542 1.749 H8 59H 40 59H H9 H9 H 0 1 N N N 3.777 8.729 21.778 5.166 -0.323 2.237 H9 59H 41 59H H10 H10 H 0 1 N N N 3.476 10.364 22.457 5.107 -2.020 1.661 H10 59H 42 59H H11 H11 H 0 1 N N N 5.543 8.617 23.234 7.452 -0.488 2.488 H11 59H 43 59H H12 H12 H 0 1 N N N 4.955 10.029 24.176 7.394 -2.184 1.911 H12 59H 44 59H H13 H13 H 0 1 N N N 4.625 7.611 25.305 8.573 -0.681 0.157 H13 59H 45 59H H14 H14 H 0 1 N N N -2.414 4.390 24.144 -1.461 -1.362 1.648 H14 59H 46 59H H15 H15 H 0 1 N N N -2.899 2.696 22.386 -2.618 -3.303 0.355 H15 59H 47 59H H16 H16 H 0 1 N N N -6.062 3.512 23.100 -4.084 -1.030 2.081 H16 59H 48 59H H18 H18 H 0 1 N N N -5.363 5.907 21.606 -6.148 -1.470 0.658 H18 59H 49 59H H19 H19 H 0 1 N N N -8.083 3.288 20.622 -7.372 1.685 1.834 H19 59H 50 59H H20 H20 H 0 1 N N N -7.356 8.116 23.732 -7.223 -1.159 -1.469 H20 59H 51 59H H21 H21 H 0 1 N N N -6.003 8.011 22.555 -6.113 -0.928 -2.841 H21 59H 52 59H H22 H22 H 0 1 N N N -7.665 7.544 22.057 -5.830 -2.247 -1.679 H22 59H 53 59H H23 H23 H 0 1 N N N -4.561 3.846 24.618 -2.868 0.549 0.771 H23 59H 54 59H H24 H24 H 0 1 N N N -8.253 6.151 24.756 -5.100 1.822 -0.565 H24 59H 55 59H H25 H25 H 0 1 N N N -8.677 5.405 23.178 -5.691 1.425 -2.196 H25 59H 56 59H H26 H26 H 0 1 N N N -7.637 4.515 24.340 -6.783 1.292 -0.797 H26 59H 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 59H O3 C3 DOUB N N 1 59H O1 C1 DOUB N N 2 59H C3 OXT SING N N 3 59H C3 CA3 SING N N 4 59H OX1 CX7 DOUB N N 5 59H CA3 N3 SING N N 6 59H CA3 CXC SING N N 7 59H C1 CA1 SING N N 8 59H CX6 CX5 DOUB Y N 9 59H CX6 CX1 SING Y N 10 59H CX8 NX1 SING N N 11 59H CX8 CX9 SING N N 12 59H CX5 CX4 SING Y N 13 59H N3 CXD SING N N 14 59H CX7 NX1 SING N N 15 59H CX7 N SING N N 16 59H N1 CA1 SING N N 17 59H N1 C SING N N 18 59H CXB CXC SING N N 19 59H CA CX1 SING N N 20 59H CA N SING N N 21 59H CA C SING N N 22 59H CX1 CX2 DOUB Y N 23 59H CXC CXE SING N N 24 59H CXC S4 SING N N 25 59H CA1 CXD SING N N 26 59H NX1 CXA SING N N 27 59H CX4 CX3 DOUB Y N 28 59H C O DOUB N N 29 59H CX9 NX2 SING N N 30 59H CXD S4 SING N N 31 59H CX2 CX3 SING Y N 32 59H CXA NX2 SING N N 33 59H CXA OX2 DOUB N N 34 59H N1 H1 SING N N 35 59H N H2 SING N N 36 59H CA H3 SING N N 37 59H CX2 H4 SING N N 38 59H CX3 H5 SING N N 39 59H CX4 H6 SING N N 40 59H CX5 H7 SING N N 41 59H CX6 H8 SING N N 42 59H CX8 H9 SING N N 43 59H CX8 H10 SING N N 44 59H CX9 H11 SING N N 45 59H CX9 H12 SING N N 46 59H NX2 H13 SING N N 47 59H CA1 H14 SING N N 48 59H C1 H15 SING N N 49 59H N3 H16 SING N N 50 59H CA3 H18 SING N N 51 59H OXT H19 SING N N 52 59H CXB H20 SING N N 53 59H CXB H21 SING N N 54 59H CXB H22 SING N N 55 59H CXD H23 SING N N 56 59H CXE H24 SING N N 57 59H CXE H25 SING N N 58 59H CXE H26 SING N N 59 # 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 59H SMILES ACDLabs 12.01 "N(C(C1NC(C(O)=O)C(C)(C)S1)C=O)C(C(NC(N2C(NCC2)=O)=O)c3ccccc3)=O" 59H InChI InChI 1.03 "InChI=1S/C20H25N5O6S/c1-20(2)14(17(28)29)24-16(32-20)12(10-26)22-15(27)13(11-6-4-3-5-7-11)23-19(31)25-9-8-21-18(25)30/h3-7,10,12-14,16,24H,8-9H2,1-2H3,(H,21,30)(H,22,27)(H,23,31)(H,28,29)/t12-,13-,14+,16-/m1/s1" 59H InChIKey InChI 1.03 FATONWNMDXFMAN-HGTKMLMNSA-N 59H SMILES_CANONICAL CACTVS 3.385 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NC(=O)N2CCNC2=O)c3ccccc3)C=O" 59H SMILES CACTVS 3.385 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](NC(=O)N2CCNC2=O)c3ccccc3)C=O" 59H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NC(=O)N3CCNC3=O)C(=O)O)C" 59H SMILES "OpenEye OEToolkits" 1.9.2 "CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)NC(=O)N3CCNC3=O)C(=O)O)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 59H "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid" 59H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanylidene-1-[[(2R)-2-[(2-oxidanylideneimidazolidin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic 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 59H "Create component" 2015-08-27 RCSB 59H "Initial release" 2016-01-13 RCSB #