data_NXU # _chem_comp.id NXU _chem_comp.name "(2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-12 _chem_comp.pdbx_modified_date 2014-09-19 _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 390.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXU _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 4RA7 _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 NXU O2 O2 O 0 1 N N N -38.572 20.650 -40.232 1.558 -0.832 2.183 O2 NXU 1 NXU C11 C11 C 0 1 N N N -37.542 20.025 -40.327 1.543 -0.279 1.099 C11 NXU 2 NXU N1 N1 N 0 1 N N N -36.410 20.551 -40.675 0.463 -0.390 0.301 N1 NXU 3 NXU C12 C12 C 0 1 N N R -36.084 21.875 -41.107 -0.694 -1.176 0.738 C12 NXU 4 NXU C13 C13 C 0 1 N N R -35.820 22.951 -40.004 -1.951 -0.672 0.028 C13 NXU 5 NXU S1 S1 S 0 1 N N N -35.916 22.629 -38.212 -3.461 -1.498 0.684 S1 NXU 6 NXU C15 C15 C 0 1 N N N -34.124 22.504 -37.692 -4.587 -0.103 0.285 C15 NXU 7 NXU C19 C19 C 0 1 N N N -34.465 21.389 -36.710 -5.555 0.155 1.442 C19 NXU 8 NXU C20 C20 C 0 1 N N N -34.122 23.904 -37.110 -5.357 -0.384 -1.006 C20 NXU 9 NXU C16 C16 C 0 1 N N S -33.630 22.168 -39.004 -3.630 1.090 0.097 C16 NXU 10 NXU C21 C21 C 0 1 N N N -32.146 22.476 -39.025 -3.733 1.576 -1.325 C21 NXU 11 NXU O5 O5 O 0 1 N N N -31.488 21.596 -38.419 -4.752 2.368 -1.692 O5 NXU 12 NXU O4 O4 O 0 1 N N N -31.573 23.493 -39.457 -2.897 1.252 -2.136 O4 NXU 13 NXU N2 N2 N 0 1 N N N -34.291 22.729 -40.197 -2.233 0.748 0.378 N2 NXU 14 NXU C14 C14 C 0 1 N N N -34.817 21.588 -41.992 -0.469 -2.650 0.393 C14 NXU 15 NXU O3 O3 O 0 1 N N N -34.193 20.462 -41.994 -0.422 -2.804 -1.027 O3 NXU 16 NXU C1 C1 C 0 1 Y N N -37.422 18.550 -40.061 2.701 0.515 0.663 C1 NXU 17 NXU C2 C2 C 0 1 Y N N -37.609 17.617 -41.202 2.786 1.875 0.961 C2 NXU 18 NXU C3 C3 C 0 1 Y N N -37.489 16.238 -41.006 3.889 2.622 0.543 C3 NXU 19 NXU O1 O1 O 0 1 N N N -37.912 18.116 -42.441 1.791 2.476 1.660 O1 NXU 20 NXU C9 C9 C 0 1 Y N N -37.070 17.955 -38.724 3.792 -0.106 -0.087 C9 NXU 21 NXU C8 C8 C 0 1 Y N N -36.846 18.710 -37.572 3.772 -1.467 -0.414 C8 NXU 22 NXU C7 C7 C 0 1 Y N N -36.539 18.056 -36.367 4.809 -2.007 -1.115 C7 NXU 23 NXU C6 C6 C 0 1 Y N N -36.445 16.661 -36.289 5.889 -1.222 -1.511 C6 NXU 24 NXU C5 C5 C 0 1 Y N N -36.666 15.863 -37.416 5.940 0.105 -1.209 C5 NXU 25 NXU C10 C10 C 0 1 Y N N -36.966 16.465 -38.627 4.889 0.695 -0.488 C10 NXU 26 NXU C4 C4 C 0 1 Y N N -37.179 15.684 -39.752 4.907 2.062 -0.159 C4 NXU 27 NXU H1 H1 H 0 1 N N N -35.632 19.924 -40.635 0.451 0.050 -0.563 H1 NXU 28 NXU H2 H2 H 0 1 N N N -36.877 22.255 -41.768 -0.818 -1.071 1.816 H2 NXU 29 NXU H3 H3 H 0 1 N N N -36.179 23.962 -40.247 -1.869 -0.803 -1.051 H3 NXU 30 NXU H4 H4 H 0 1 N N N -34.824 21.827 -35.767 -4.989 0.379 2.346 H4 NXU 31 NXU H5 H5 H 0 1 N N N -35.250 20.750 -37.140 -6.197 1.002 1.197 H5 NXU 32 NXU H6 H6 H 0 1 N N N -33.567 20.785 -36.515 -6.169 -0.730 1.607 H6 NXU 33 NXU H7 H7 H 0 1 N N N -34.553 23.882 -36.098 -5.968 -1.278 -0.878 H7 NXU 34 NXU H8 H8 H 0 1 N N N -33.089 24.279 -37.060 -6.000 0.465 -1.239 H8 NXU 35 NXU H9 H9 H 0 1 N N N -34.723 24.568 -37.749 -4.653 -0.540 -1.823 H9 NXU 36 NXU H10 H10 H 0 1 N N N -33.708 21.075 -39.097 -3.937 1.895 0.766 H10 NXU 37 NXU H11 H11 H 0 1 N N N -30.575 21.856 -38.375 -4.775 2.655 -2.616 H11 NXU 38 NXU H12 H12 H 0 1 N N N -34.155 22.099 -40.961 -2.001 0.936 1.342 H12 NXU 39 NXU H14 H14 H 0 1 N N N -34.072 22.344 -41.705 0.473 -2.985 0.826 H14 NXU 40 NXU H15 H15 H 0 1 N N N -35.131 21.760 -43.032 -1.287 -3.246 0.796 H15 NXU 41 NXU H16 H16 H 0 1 N N N -33.461 20.506 -42.598 -0.282 -3.715 -1.319 H16 NXU 42 NXU H17 H17 H 0 1 N N N -37.640 15.576 -41.846 3.933 3.674 0.785 H17 NXU 43 NXU H18 H18 H 0 1 N N N -37.955 19.064 -42.399 1.087 2.841 1.107 H18 NXU 44 NXU H19 H19 H 0 1 N N N -36.908 19.788 -37.606 2.940 -2.085 -0.112 H19 NXU 45 NXU H20 H20 H 0 1 N N N -36.371 18.645 -35.477 4.792 -3.057 -1.367 H20 NXU 46 NXU H21 H21 H 0 1 N N N -36.199 16.195 -35.346 6.699 -1.673 -2.066 H21 NXU 47 NXU H22 H22 H 0 1 N N N -36.603 14.787 -37.343 6.785 0.701 -1.523 H22 NXU 48 NXU H23 H23 H 0 1 N N N -37.104 14.610 -39.662 5.743 2.674 -0.465 H23 NXU 49 # 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 NXU O1 C2 SING N N 1 NXU O3 C14 SING N N 2 NXU C14 C12 SING N N 3 NXU C2 C3 DOUB Y N 4 NXU C2 C1 SING Y N 5 NXU C12 N1 SING N N 6 NXU C12 C13 SING N N 7 NXU C3 C4 SING Y N 8 NXU N1 C11 SING N N 9 NXU C11 O2 DOUB N N 10 NXU C11 C1 SING N N 11 NXU N2 C13 SING N N 12 NXU N2 C16 SING N N 13 NXU C1 C9 DOUB Y N 14 NXU C13 S1 SING N N 15 NXU C4 C10 DOUB Y N 16 NXU O4 C21 DOUB N N 17 NXU C21 C16 SING N N 18 NXU C21 O5 SING N N 19 NXU C16 C15 SING N N 20 NXU C9 C10 SING Y N 21 NXU C9 C8 SING Y N 22 NXU C10 C5 SING Y N 23 NXU S1 C15 SING N N 24 NXU C15 C20 SING N N 25 NXU C15 C19 SING N N 26 NXU C8 C7 DOUB Y N 27 NXU C5 C6 DOUB Y N 28 NXU C7 C6 SING Y N 29 NXU N1 H1 SING N N 30 NXU C12 H2 SING N N 31 NXU C13 H3 SING N N 32 NXU C19 H4 SING N N 33 NXU C19 H5 SING N N 34 NXU C19 H6 SING N N 35 NXU C20 H7 SING N N 36 NXU C20 H8 SING N N 37 NXU C20 H9 SING N N 38 NXU C16 H10 SING N N 39 NXU O5 H11 SING N N 40 NXU N2 H12 SING N N 41 NXU C14 H14 SING N N 42 NXU C14 H15 SING N N 43 NXU O3 H16 SING N N 44 NXU C3 H17 SING N N 45 NXU O1 H18 SING N N 46 NXU C8 H19 SING N N 47 NXU C7 H20 SING N N 48 NXU C6 H21 SING N N 49 NXU C5 H22 SING N N 50 NXU C4 H23 SING N N 51 # 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 NXU SMILES ACDLabs 12.01 "O=C(NC(C1SC(C(N1)C(=O)O)(C)C)CO)c3c2ccccc2ccc3O" NXU InChI InChI 1.03 "InChI=1S/C19H22N2O5S/c1-19(2)15(18(25)26)21-17(27-19)12(9-22)20-16(24)14-11-6-4-3-5-10(11)7-8-13(14)23/h3-8,12,15,17,21-23H,9H2,1-2H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1" NXU InChIKey InChI 1.03 BZLDRFAHCQLJIH-ISTRZQFTSA-N NXU SMILES_CANONICAL CACTVS 3.385 "CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)NC(=O)c2c(O)ccc3ccccc23" NXU SMILES CACTVS 3.385 "CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)NC(=O)c2c(O)ccc3ccccc23" NXU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N[C@H](S1)[C@@H](CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C" NXU SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(NC(S1)C(CO)NC(=O)c2c3ccccc3ccc2O)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 NXU "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" NXU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-1-[(2-oxidanylnaphthalen-1-yl)carbonylamino]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 NXU "Create component" 2014-09-12 RCSB NXU "Initial release" 2014-09-24 RCSB #