data_TVA
# 
_chem_comp.id                                    TVA 
_chem_comp.name                                  "N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butyl]-L-norvaline" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-06-24 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        286.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TVA 
_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        4TRZ 
_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.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 
TVA C19 C19 C 0 1 N N N N N N 32.442 6.890  15.494 2.524  0.383  -1.043 C19 TVA 1  
TVA C20 C20 C 0 1 Y N N N N N 31.955 8.245  15.951 3.851  0.089  -0.392 C20 TVA 2  
TVA C21 C21 C 0 1 Y N N N N N 30.764 8.722  16.482 4.545  -1.042 -0.535 C21 TVA 3  
TVA C22 C22 C 0 1 Y N N N N N 30.800 10.099 16.753 5.740  -1.085 0.161  C22 TVA 4  
TVA N   N4  N 0 1 N N N Y Y N 30.084 6.246  15.652 1.442  -1.543 0.013  N4  TVA 5  
TVA CA  C23 C 0 1 N N S Y N N 31.299 6.139  14.822 1.392  -0.082 -0.125 C23 TVA 6  
TVA S2  S2  S 0 1 Y N N N N N 33.074 9.550  15.815 4.726  1.187  0.667  S2  TVA 7  
TVA C24 C24 C 0 1 Y N N N N N 31.998 10.749 16.452 6.018  0.010  0.870  C24 TVA 8  
TVA C25 C25 C 0 1 N N R Y N N 31.651 4.671  14.624 0.047  0.328  -0.728 C25 TVA 9  
TVA O6  O6  O 0 1 N N N N N N 33.059 4.545  14.388 -0.002 1.750  -0.863 O6  TVA 10 
TVA C26 C26 C 0 1 N N N Y N N 30.886 4.078  13.450 -1.086 -0.136 0.190  C26 TVA 11 
TVA N5  N5  N 0 1 N N N Y N N 31.071 3.355  12.225 -2.379 0.150  -0.445 N5  TVA 12 
TVA C27 C27 C 0 1 N N S Y N N 30.755 2.219  11.382 -3.493 -0.283 0.410  C27 TVA 13 
TVA C28 C28 C 0 1 N N N N N N 31.875 2.012  10.369 -4.741 0.536  0.075  C28 TVA 14 
TVA C29 C29 C 0 1 N N N N N N 32.141 3.287  9.580  -4.500 2.003  0.437  C29 TVA 15 
TVA C30 C30 C 0 1 N N N N N N 33.600 3.683  9.661  -5.749 2.822  0.102  C30 TVA 16 
TVA C   C31 C 0 1 N N N Y N Y 30.612 0.990  12.229 -3.772 -1.744 0.169  C31 TVA 17 
TVA O   O7  O 0 1 N N N Y N Y 29.477 0.484  12.359 -3.111 -2.362 -0.632 O7  TVA 18 
TVA OXT O8  O 0 1 N N N Y N Y 31.633 0.518  12.773 -4.754 -2.360 0.845  O8  TVA 19 
TVA H28 H28 H 0 1 N N N N N N 32.797 6.316  16.363 2.435  1.455  -1.217 H28 TVA 20 
TVA H29 H29 H 0 1 N N N N N N 33.267 7.019  14.778 2.461  -0.147 -1.994 H29 TVA 21 
TVA H30 H30 H 0 1 N N N N N N 29.901 8.099  16.667 4.199  -1.861 -1.148 H30 TVA 22 
TVA H31 H31 H 0 1 N N N N N N 29.952 10.623 17.169 6.398  -1.941 0.133  H31 TVA 23 
TVA H   H32 H 0 1 N N N Y Y N 29.334 5.753  15.211 1.338  -1.995 -0.883 H32 TVA 24 
TVA HA  H33 H 0 1 N N N Y N N 31.109 6.592  13.838 1.507  0.380  0.855  H33 TVA 25 
TVA H34 H34 H 0 1 N N N N N N 32.213 11.798 16.590 6.902  0.154  1.473  H34 TVA 26 
TVA H35 H35 H 0 1 N N N Y N N 31.376 4.119  15.535 -0.068 -0.134 -1.709 H35 TVA 27 
TVA H36 H36 H 0 1 N N N N N N 33.279 3.629  14.264 0.094  2.228  -0.028 H36 TVA 28 
TVA H37 H37 H 0 1 N N N Y N N 30.184 3.415  13.976 -0.996 -1.208 0.364  H37 TVA 29 
TVA H38 H38 H 0 1 N N N Y N N 30.348 4.966  13.086 -1.023 0.393  1.141  H38 TVA 30 
TVA H39 H39 H 0 1 N N N Y N N 30.845 4.087  11.582 -2.460 1.129  -0.676 H39 TVA 31 
TVA H41 H41 H 0 1 N N N Y N N 29.814 2.401  10.843 -3.228 -0.131 1.456  H41 TVA 32 
TVA H42 H42 H 0 1 N N N N N N 32.792 1.721  10.902 -4.954 0.455  -0.991 H42 TVA 33 
TVA H43 H43 H 0 1 N N N N N N 31.586 1.212  9.672  -5.589 0.156  0.645  H43 TVA 34 
TVA H44 H44 H 0 1 N N N N N N 31.872 3.120  8.527  -4.287 2.085  1.503  H44 TVA 35 
TVA H45 H45 H 0 1 N N N N N N 31.525 4.100  9.992  -3.653 2.384  -0.133 H45 TVA 36 
TVA H46 H46 H 0 1 N N N N N N 33.763 4.605  9.083  -5.577 3.868  0.360  H46 TVA 37 
TVA H47 H47 H 0 1 N N N N N N 33.875 3.855  10.712 -5.962 2.741  -0.964 H47 TVA 38 
TVA H48 H48 H 0 1 N N N N N N 34.222 2.876  9.247  -6.596 2.442  0.672  H48 TVA 39 
TVA HXT H49 H 0 1 N N N Y N Y 31.397 -0.253 13.275 -4.896 -3.298 0.657  H49 TVA 40 
TVA H2  H2  H 0 1 N Y N Y Y N 30.260 5.849  16.553 2.294  -1.834 0.468  H2  TVA 41 
# 
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 
TVA C19 CA  SING N N 1  
TVA C19 C20 SING N N 2  
TVA C20 C21 DOUB Y N 3  
TVA C20 S2  SING Y N 4  
TVA C21 C22 SING Y N 5  
TVA C22 C24 DOUB Y N 6  
TVA N   CA  SING N N 7  
TVA CA  C25 SING N N 8  
TVA S2  C24 SING Y N 9  
TVA C25 C26 SING N N 10 
TVA C25 O6  SING N N 11 
TVA C26 N5  SING N N 12 
TVA N5  C27 SING N N 13 
TVA C27 C28 SING N N 14 
TVA C27 C   SING N N 15 
TVA C28 C29 SING N N 16 
TVA C29 C30 SING N N 17 
TVA C   O   DOUB N N 18 
TVA C   OXT SING N N 19 
TVA C19 H28 SING N N 20 
TVA C19 H29 SING N N 21 
TVA C21 H30 SING N N 22 
TVA C22 H31 SING N N 23 
TVA N   H   SING N N 24 
TVA CA  HA  SING N N 25 
TVA C24 H34 SING N N 26 
TVA C25 H35 SING N N 27 
TVA O6  H36 SING N N 28 
TVA C26 H37 SING N N 29 
TVA C26 H38 SING N N 30 
TVA N5  H39 SING N N 31 
TVA C27 H41 SING N N 32 
TVA C28 H42 SING N N 33 
TVA C28 H43 SING N N 34 
TVA C29 H44 SING N N 35 
TVA C29 H45 SING N N 36 
TVA C30 H46 SING N N 37 
TVA C30 H47 SING N N 38 
TVA C30 H48 SING N N 39 
TVA OXT HXT SING N N 40 
TVA N   H2  SING N N 41 
# 
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 
TVA SMILES           ACDLabs              12.01 "O=C(O)C(NCC(O)C(N)Cc1sccc1)CCC"                                                                                                            
TVA InChI            InChI                1.03  "InChI=1S/C13H22N2O3S/c1-2-4-11(13(17)18)15-8-12(16)10(14)7-9-5-3-6-19-9/h3,5-6,10-12,15-16H,2,4,7-8,14H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1" 
TVA InChIKey         InChI                1.03  SBDMCSLKBJNTHB-SDDRHHMPSA-N                                                                                                                 
TVA SMILES_CANONICAL CACTVS               3.385 "CCC[C@H](NC[C@@H](O)[C@@H](N)Cc1sccc1)C(O)=O"                                                                                              
TVA SMILES           CACTVS               3.385 "CCC[CH](NC[CH](O)[CH](N)Cc1sccc1)C(O)=O"                                                                                                   
TVA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC[C@@H](C(=O)O)NC[C@H]([C@H](Cc1cccs1)N)O"                                                                                               
TVA SMILES           "OpenEye OEToolkits" 1.9.2 "CCCC(C(=O)O)NCC(C(Cc1cccs1)N)O"                                                                                                            
# 
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 
TVA "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butyl]-L-norvaline"                
TVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(2R,3S)-3-azanyl-2-oxidanyl-4-thiophen-2-yl-butyl]amino]pentanoic 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 
TVA "Create component"  2014-06-24 RCSB 
TVA "Modify descriptor" 2014-09-05 RCSB 
TVA "Initial release"   2015-07-01 RCSB 
TVA "Modify backbone"   2023-11-03 PDBE 
# 
