data_FMZ # _chem_comp.id FMZ _chem_comp.name "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 435.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMZ _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 3A3F _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 FMZ C14 C14 C 0 1 N N R 27.155 4.985 31.738 -1.210 -1.057 1.024 C14 FMZ 1 FMZ C6 C6 C 0 1 N N N 29.256 3.349 34.556 -4.523 -0.336 -1.217 C6 FMZ 2 FMZ C12 C12 C 0 1 N N S 29.933 4.028 33.345 -4.864 -0.560 0.268 C12 FMZ 3 FMZ C13 C13 C 0 1 N N R 27.776 5.150 33.186 -2.456 -0.317 0.534 C13 FMZ 4 FMZ N1 N1 N 0 1 N N N 27.061 3.588 31.309 -0.026 -0.521 0.348 N1 FMZ 5 FMZ C3 C3 C 0 1 N N N 26.013 2.860 31.592 1.185 -0.622 0.930 C3 FMZ 6 FMZ N3 N3 N 0 1 N N N 29.197 5.248 32.998 -3.698 -0.942 1.069 N3 FMZ 7 FMZ O1 O1 O 0 1 N N N 31.777 5.431 33.923 -6.732 1.019 0.607 O1 FMZ 8 FMZ C2 C2 C 0 1 N N N 31.396 4.329 33.477 -5.444 0.712 0.831 C2 FMZ 9 FMZ O2 O2 O 0 1 N N N 32.229 3.459 33.112 -4.751 1.456 1.483 O2 FMZ 10 FMZ C16 C16 C 0 1 N N N 29.301 1.834 34.494 -5.221 -1.377 -2.094 C16 FMZ 11 FMZ C1 C1 C 0 1 N N N 29.866 3.746 35.908 -4.911 1.079 -1.652 C1 FMZ 12 FMZ S1 S1 S 0 1 N N N 27.560 3.836 34.416 -2.700 -0.552 -1.276 S1 FMZ 13 FMZ C15 C15 C 0 1 N N N 28.066 5.722 30.795 -1.344 -2.526 0.714 C15 FMZ 14 FMZ O4 O4 O 0 1 N N N 28.928 5.132 30.166 -0.534 -3.069 0.002 O4 FMZ 15 FMZ O3 O3 O 0 1 N N N 25.048 3.328 32.220 1.296 -1.157 2.013 O3 FMZ 16 FMZ CAK CAK C 0 1 N N R 25.970 1.427 31.105 2.403 -0.071 0.234 CAK FMZ 17 FMZ NAL NAL N 0 1 N N N 24.588 1.277 30.859 3.591 -0.304 1.067 NAL FMZ 18 FMZ NAI NAI N 0 1 N N N 23.958 0.630 29.993 4.708 -0.453 0.296 NAI FMZ 19 FMZ CAU CAU C 0 1 N N N 24.550 -0.232 29.017 5.764 0.555 0.122 CAU FMZ 20 FMZ CAV CAV C 0 1 N N N 23.273 -0.331 28.078 6.767 -0.122 -0.832 CAV FMZ 21 FMZ NAO NAO N 0 1 N N N 22.144 0.300 28.774 6.170 -1.439 -1.095 NAO FMZ 22 FMZ CAM CAM C 0 1 N N N 22.602 0.792 29.930 5.019 -1.543 -0.417 CAM FMZ 23 FMZ OAR OAR O 0 1 N N N 21.870 1.455 30.864 4.315 -2.534 -0.454 OAR FMZ 24 FMZ CAS CAS C 0 1 Y N N 26.437 0.462 32.113 2.228 1.410 0.013 CAS FMZ 25 FMZ CAZ CAZ C 0 1 Y N N 27.652 -0.188 31.874 2.466 2.296 1.046 CAZ FMZ 26 FMZ CBC CBC C 0 1 Y N N 28.120 -1.115 32.811 2.305 3.654 0.843 CBC FMZ 27 FMZ CBD CBD C 0 1 Y N N 27.397 -1.345 33.988 1.907 4.126 -0.394 CBD FMZ 28 FMZ CBB CBB C 0 1 Y N N 26.174 -0.686 34.233 1.670 3.239 -1.428 CBB FMZ 29 FMZ CBA CBA C 0 1 Y N N 25.682 0.231 33.278 1.835 1.882 -1.226 CBA FMZ 30 FMZ H14 H14 H 0 1 N N N 26.129 5.381 31.744 -1.107 -0.921 2.101 H14 FMZ 31 FMZ H12 H12 H 0 1 N N N 29.888 3.278 32.542 -5.613 -1.349 0.341 H12 FMZ 32 FMZ H13 H13 H 0 1 N N N 27.234 6.013 33.601 -2.407 0.742 0.790 H13 FMZ 33 FMZ HN1 HN1 H 0 1 N N N 27.813 3.183 30.789 -0.114 -0.093 -0.518 HN1 FMZ 34 FMZ HN3 HN3 H 0 1 N N N 29.535 5.988 33.580 -3.833 -0.705 2.040 HN3 FMZ 35 FMZ HO1 HO1 H 0 1 N N N 32.727 5.461 33.925 -7.059 1.845 0.988 HO1 FMZ 36 FMZ H16 H16 H 0 1 N N N 29.312 1.510 33.443 -4.936 -1.225 -3.135 H16 FMZ 37 FMZ H16A H16A H 0 0 N N N 30.210 1.473 34.998 -4.922 -2.377 -1.778 H16A FMZ 38 FMZ H16B H16B H 0 0 N N N 28.414 1.420 34.996 -6.301 -1.272 -1.994 H16B FMZ 39 FMZ H1 H1 H 0 1 N N N 30.957 3.841 35.805 -4.366 1.806 -1.051 H1 FMZ 40 FMZ H1A H1A H 0 1 N N N 29.443 4.708 36.232 -4.662 1.217 -2.704 H1A FMZ 41 FMZ H1B H1B H 0 1 N N N 29.635 2.973 36.656 -5.983 1.221 -1.511 H1B FMZ 42 FMZ H15 H15 H 0 1 N N N 27.955 6.789 30.673 -2.164 -3.093 1.129 H15 FMZ 43 FMZ HAK HAK H 0 1 N N N 26.626 1.236 30.243 2.530 -0.569 -0.727 HAK FMZ 44 FMZ HNAL HNAL H 0 0 N N N 24.257 0.876 31.713 3.712 0.438 1.740 HNAL FMZ 45 FMZ HAU HAU H 0 1 N N N 25.439 0.189 28.525 5.358 1.461 -0.329 HAU FMZ 46 FMZ HAUA HAUA H 0 0 N N N 24.971 -1.180 29.383 6.236 0.783 1.078 HAUA FMZ 47 FMZ HAV HAV H 0 1 N N N 23.465 0.189 27.128 6.859 0.448 -1.757 HAV FMZ 48 FMZ HAVA HAVA H 0 0 N N N 23.043 -1.384 27.858 7.739 -0.231 -0.351 HAVA FMZ 49 FMZ HNAO HNAO H 0 0 N N N 21.202 0.352 28.443 6.550 -2.126 -1.665 HNAO FMZ 50 FMZ HAZ HAZ H 0 1 N N N 28.220 0.023 30.980 2.777 1.928 2.013 HAZ FMZ 51 FMZ HBC HBC H 0 1 N N N 29.038 -1.653 32.627 2.491 4.347 1.651 HBC FMZ 52 FMZ HBD HBD H 0 1 N N N 27.782 -2.039 34.721 1.781 5.186 -0.552 HBD FMZ 53 FMZ HBB HBB H 0 1 N N N 25.621 -0.880 35.140 1.359 3.607 -2.394 HBB FMZ 54 FMZ HBA HBA H 0 1 N N N 24.746 0.744 33.439 1.653 1.189 -2.035 HBA FMZ 55 # 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 FMZ C15 C14 SING N N 1 FMZ N1 C14 SING N N 2 FMZ C14 C13 SING N N 3 FMZ C14 H14 SING N N 4 FMZ C12 C6 SING N N 5 FMZ S1 C6 SING N N 6 FMZ C16 C6 SING N N 7 FMZ C6 C1 SING N N 8 FMZ N3 C12 SING N N 9 FMZ C12 C2 SING N N 10 FMZ C12 H12 SING N N 11 FMZ N3 C13 SING N N 12 FMZ C13 S1 SING N N 13 FMZ C13 H13 SING N N 14 FMZ N1 C3 SING N N 15 FMZ N1 HN1 SING N N 16 FMZ CAK C3 SING N N 17 FMZ C3 O3 DOUB N N 18 FMZ N3 HN3 SING N N 19 FMZ C2 O1 SING N N 20 FMZ O1 HO1 SING N N 21 FMZ O2 C2 DOUB N N 22 FMZ C16 H16 SING N N 23 FMZ C16 H16A SING N N 24 FMZ C16 H16B SING N N 25 FMZ C1 H1 SING N N 26 FMZ C1 H1A SING N N 27 FMZ C1 H1B SING N N 28 FMZ O4 C15 DOUB N N 29 FMZ C15 H15 SING N N 30 FMZ NAL CAK SING N N 31 FMZ CAK CAS SING N N 32 FMZ CAK HAK SING N N 33 FMZ NAI NAL SING N N 34 FMZ NAL HNAL SING N N 35 FMZ CAU NAI SING N N 36 FMZ CAM NAI SING N N 37 FMZ CAV CAU SING N N 38 FMZ CAU HAU SING N N 39 FMZ CAU HAUA SING N N 40 FMZ CAV NAO SING N N 41 FMZ CAV HAV SING N N 42 FMZ CAV HAVA SING N N 43 FMZ NAO CAM SING N N 44 FMZ NAO HNAO SING N N 45 FMZ CAM OAR DOUB N N 46 FMZ CAZ CAS DOUB Y N 47 FMZ CAS CBA SING Y N 48 FMZ CAZ CBC SING Y N 49 FMZ CAZ HAZ SING N N 50 FMZ CBC CBD DOUB Y N 51 FMZ CBC HBC SING N N 52 FMZ CBD CBB SING Y N 53 FMZ CBD HBD SING N N 54 FMZ CBA CBB DOUB Y N 55 FMZ CBB HBB SING N N 56 FMZ CBA HBA SING N N 57 # 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 FMZ SMILES ACDLabs 10.04 "O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)NCC3" FMZ SMILES_CANONICAL CACTVS 3.341 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NN2CCNC2=O)c3ccccc3)C=O" FMZ SMILES CACTVS 3.341 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](NN2CCNC2=O)c3ccccc3)C=O" FMZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NN3CCNC3=O)C(=O)O)C" FMZ SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)NN3CCNC3=O)C(=O)O)C" FMZ InChI InChI 1.03 "InChI=1S/C19H25N5O5S/c1-19(2)14(17(27)28)22-16(30-19)12(10-25)21-15(26)13(11-6-4-3-5-7-11)23-24-9-8-20-18(24)29/h3-7,10,12-14,16,22-23H,8-9H2,1-2H3,(H,20,29)(H,21,26)(H,27,28)/t12-,13-,14+,16-/m1/s1" FMZ InChIKey InChI 1.03 RSQZNYWGVGFVHY-HGTKMLMNSA-N # 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 FMZ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid" FMZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-[[(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-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 FMZ "Create component" 2009-07-02 PDBJ FMZ "Modify aromatic_flag" 2011-06-04 RCSB FMZ "Modify descriptor" 2011-06-04 RCSB #