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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 N N N -36.084 21.875 -41.107 -0.694 -1.176 0.738  C12 NXU 4  
NXU C13 C13 C 0 1 N N R N N N -35.820 22.951 -40.004 -1.951 -0.672 0.028  C13 NXU 5  
NXU S1  S1  S 0 1 N N N 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 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 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 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 N N N -33.630 22.168 -39.004 -3.630 1.090  0.097  C16 NXU 10 
NXU C21 C21 C 0 1 N N N 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 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 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 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 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 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 N 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 N 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 N 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 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
NXU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NXU 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C14 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
