data_OAE # _chem_comp.id OAE _chem_comp.name "(2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-01 _chem_comp.pdbx_modified_date 2011-09-23 _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 367.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAE _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 3NFB _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 OAE O O O 0 1 N N N 63.577 18.856 43.842 -1.804 -2.646 0.730 O OAE 1 OAE C1 C1 C 0 1 N N N 64.093 23.423 41.643 -4.944 0.319 0.788 C1 OAE 2 OAE N1 N1 N 0 1 N N N 62.590 18.504 40.425 1.123 -0.625 -0.233 N1 OAE 3 OAE O1 O1 O 0 1 N N N 63.263 23.008 44.687 -4.907 1.557 -1.926 O1 OAE 4 OAE S1 S1 S 0 1 N N N 62.526 21.612 40.534 -2.391 -0.074 1.800 S1 OAE 5 OAE C2 C2 C 0 1 N N N 62.434 23.443 43.846 -3.931 0.719 -1.541 C2 OAE 6 OAE N2 N2 N 0 1 N N N 63.682 15.884 38.028 4.471 -1.991 -0.846 N2 OAE 7 OAE O2 O2 O 0 1 N N N 61.794 24.488 44.133 -3.852 -0.382 -2.031 O2 OAE 8 OAE C3 C3 C 0 1 N N N 63.465 17.592 39.752 2.308 -1.236 -0.036 C3 OAE 9 OAE N3 N3 N 0 1 N N N 62.442 21.174 43.072 -1.713 0.357 -0.650 N3 OAE 10 OAE O3 O3 O 0 1 N N N 64.548 17.296 40.210 2.430 -2.050 0.855 O3 OAE 11 OAE C4 C4 C 0 1 N N R 63.016 17.140 38.374 3.482 -0.908 -0.922 C4 OAE 12 OAE O4 O4 O 0 1 N N N 62.594 17.251 42.770 -0.313 -2.714 -0.900 O4 OAE 13 OAE C5 C5 C 0 1 Y N N 63.281 18.299 37.404 4.113 0.382 -0.463 C5 OAE 14 OAE C6 C6 C 0 1 N N N 62.637 23.018 41.453 -3.577 0.999 0.896 C6 OAE 15 OAE C7 C7 C 0 1 Y N N 64.566 18.512 36.916 3.831 1.563 -1.124 C7 OAE 16 OAE C8 C8 C 0 1 Y N N 64.806 19.610 36.093 4.410 2.745 -0.703 C8 OAE 17 OAE C9 C9 C 0 1 Y N N 63.768 20.481 35.771 5.270 2.747 0.378 C9 OAE 18 OAE C10 C10 C 0 1 Y N N 62.492 20.271 36.274 5.552 1.566 1.040 C10 OAE 19 OAE C11 C11 C 0 1 Y N N 62.248 19.179 37.098 4.969 0.385 0.623 C11 OAE 20 OAE C12 C12 C 0 1 N N S 61.999 22.662 42.830 -2.935 1.152 -0.496 C12 OAE 21 OAE C13 C13 C 0 1 N N S 62.161 20.477 41.653 -0.990 0.237 0.647 C13 OAE 22 OAE C14 C14 C 0 1 N N R 63.015 19.311 41.549 -0.018 -0.945 0.628 C14 OAE 23 OAE C15 C15 C 0 1 N N N 62.972 18.464 42.804 -0.723 -2.166 0.097 C15 OAE 24 OAE C16 C16 C 0 1 N N N 61.878 24.149 40.805 -3.707 2.359 1.586 C16 OAE 25 OAE HO HO H 0 1 N N N 63.651 18.136 44.457 -2.223 -3.431 0.352 HO OAE 26 OAE H1 H1 H 0 1 N N N 64.143 24.342 42.245 -5.345 0.149 1.787 H1 OAE 27 OAE H1A H1A H 0 1 N N N 64.633 22.616 42.160 -5.625 0.960 0.227 H1A OAE 28 OAE H1B H1B H 0 1 N N N 64.555 23.603 40.661 -4.835 -0.635 0.272 H1B OAE 29 OAE HN1 HN1 H 0 1 N N N 61.646 18.587 40.105 1.026 0.025 -0.946 HN1 OAE 30 OAE HO1 HO1 H 0 1 N N N 63.270 23.576 45.449 -5.522 1.235 -2.599 HO1 OAE 31 OAE HN2 HN2 H 0 1 N N N 63.385 15.588 37.120 5.238 -1.825 -1.480 HN2 OAE 32 OAE HN2A HN2A H 0 0 N N N 64.672 16.022 38.026 4.803 -2.112 0.100 HN2A OAE 33 OAE HN3 HN3 H 0 1 N N N 61.913 20.746 43.805 -1.115 0.748 -1.363 HN3 OAE 34 OAE H4 H4 H 0 1 N N N 61.941 16.913 38.329 3.141 -0.799 -1.951 H4 OAE 35 OAE H7 H7 H 0 1 N N N 65.367 17.835 37.172 3.158 1.561 -1.969 H7 OAE 36 OAE H8 H8 H 0 1 N N N 65.798 19.786 35.704 4.189 3.668 -1.220 H8 OAE 37 OAE H9 H9 H 0 1 N N N 63.958 21.326 35.125 5.723 3.671 0.707 H9 OAE 38 OAE H10 H10 H 0 1 N N N 61.692 20.953 36.026 6.225 1.568 1.884 H10 OAE 39 OAE H11 H11 H 0 1 N N N 61.259 19.014 37.500 5.189 -0.538 1.139 H11 OAE 40 OAE H12 H12 H 0 1 N N N 60.910 22.814 42.807 -2.692 2.202 -0.657 H12 OAE 41 OAE H13 H13 H 0 1 N N N 61.123 20.137 41.519 -0.473 1.164 0.896 H13 OAE 42 OAE H14 H14 H 0 1 N N N 64.047 19.664 41.409 0.335 -1.141 1.641 H14 OAE 43 OAE H16 H16 H 0 1 N N N 60.827 23.855 40.668 -2.729 2.838 1.631 H16 OAE 44 OAE H16A H16A H 0 0 N N N 61.929 25.040 41.448 -4.395 2.989 1.021 H16A OAE 45 OAE H16B H16B H 0 0 N N N 62.325 24.377 39.826 -4.090 2.218 2.596 H16B OAE 46 # 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 OAE C15 O SING N N 1 OAE O HO SING N N 2 OAE C6 C1 SING N N 3 OAE C1 H1 SING N N 4 OAE C1 H1A SING N N 5 OAE C1 H1B SING N N 6 OAE C3 N1 SING N N 7 OAE N1 C14 SING N N 8 OAE N1 HN1 SING N N 9 OAE C2 O1 SING N N 10 OAE O1 HO1 SING N N 11 OAE S1 C6 SING N N 12 OAE S1 C13 SING N N 13 OAE C12 C2 SING N N 14 OAE C2 O2 DOUB N N 15 OAE N2 C4 SING N N 16 OAE N2 HN2 SING N N 17 OAE N2 HN2A SING N N 18 OAE C4 C3 SING N N 19 OAE C3 O3 DOUB N N 20 OAE C13 N3 SING N N 21 OAE C12 N3 SING N N 22 OAE N3 HN3 SING N N 23 OAE C5 C4 SING N N 24 OAE C4 H4 SING N N 25 OAE O4 C15 DOUB N N 26 OAE C7 C5 DOUB Y N 27 OAE C11 C5 SING Y N 28 OAE C16 C6 SING N N 29 OAE C6 C12 SING N N 30 OAE C8 C7 SING Y N 31 OAE C7 H7 SING N N 32 OAE C9 C8 DOUB Y N 33 OAE C8 H8 SING N N 34 OAE C9 C10 SING Y N 35 OAE C9 H9 SING N N 36 OAE C10 C11 DOUB Y N 37 OAE C10 H10 SING N N 38 OAE C11 H11 SING N N 39 OAE C12 H12 SING N N 40 OAE C14 C13 SING N N 41 OAE C13 H13 SING N N 42 OAE C14 C15 SING N N 43 OAE C14 H14 SING N N 44 OAE C16 H16 SING N N 45 OAE C16 H16A SING N N 46 OAE C16 H16B SING N N 47 # 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 OAE SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N" OAE SMILES_CANONICAL CACTVS 3.370 "CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O" OAE SMILES CACTVS 3.370 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O" OAE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C" OAE SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O)C" OAE InChI InChI 1.03 "InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13+/m1/s1" OAE InChIKey InChI 1.03 KDAWOPKDXRJNHV-BLFANLJRSA-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 OAE "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" OAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4S)-2-[(1R)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5,5-dimethyl-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 OAE "Create component" 2011-04-01 RCSB OAE "Modify aromatic_flag" 2011-06-04 RCSB OAE "Modify descriptor" 2011-06-04 RCSB #