data_9YT
# 
_chem_comp.id                                    9YT 
_chem_comp.name                                  "(2~{S})-4-acetamido-2-azanyl-butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-04 
_chem_comp.pdbx_modified_date                    2018-08-17 
_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                        160.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9YT 
_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        5ONN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9YT C01  C1  C 0 1 N N N 12.026 -40.474 75.071 -4.423 0.868  0.557  C01  9YT 1  
9YT C02  C2  C 0 1 N N N 12.191 -41.796 74.326 -3.260 0.090  -0.001 C02  9YT 2  
9YT O03  O1  O 0 1 N N N 12.115 -42.858 74.900 -3.458 -0.884 -0.695 O03  9YT 3  
9YT N04  N1  N 0 1 N N N 12.461 -41.787 72.912 -1.998 0.477  0.271  N04  9YT 4  
9YT C05  C3  C 0 1 N N N 12.609 -43.056 72.273 -0.866 -0.279 -0.271 C05  9YT 5  
9YT C06  C4  C 0 1 N N N 13.595 -42.906 71.121 0.444  0.366  0.185  C06  9YT 6  
9YT C07  C5  C 0 1 N N S 14.919 -43.256 71.723 1.626  -0.424 -0.382 C07  9YT 7  
9YT N08  N2  N 0 1 N N N 15.427 -42.066 72.362 1.635  -1.774 0.198  N08  9YT 8  
9YT C09  C6  C 0 1 N N N 15.748 -43.830 70.602 2.912  0.280  -0.035 C09  9YT 9  
9YT O10  O2  O 0 1 N N N 15.524 -45.004 70.231 3.315  1.337  -0.759 O10  9YT 10 
9YT O11  O3  O 0 1 N N N 16.631 -43.143 70.030 3.582  -0.106 0.893  O11  9YT 11 
9YT H013 H1  H 0 0 N N N 11.841 -40.674 76.137 -5.357 0.408  0.232  H013 9YT 12 
9YT H011 H2  H 0 0 N N N 12.943 -39.876 74.964 -4.376 0.863  1.646  H011 9YT 13 
9YT H012 H3  H 0 0 N N N 11.175 -39.919 74.649 -4.380 1.896  0.196  H012 9YT 14 
9YT H041 H4  H 0 0 N N N 12.541 -40.931 72.400 -1.839 1.257  0.826  H041 9YT 15 
9YT H051 H5  H 0 0 N N N 11.636 -43.393 71.887 -0.910 -1.307 0.089  H051 9YT 16 
9YT H052 H6  H 0 0 N N N 12.991 -43.793 72.995 -0.914 -0.273 -1.360 H052 9YT 17 
9YT H062 H7  H 0 0 N N N 13.599 -41.873 70.743 0.488  1.394  -0.175 H062 9YT 18 
9YT H061 H8  H 0 0 N N N 13.345 -43.595 70.301 0.492  0.361  1.274  H061 9YT 19 
9YT H071 H9  H 0 0 N N N 14.765 -44.039 72.480 1.530  -0.494 -1.465 H071 9YT 20 
9YT H082 H10 H 0 0 N N N 14.797 -41.780 73.084 2.367  -2.336 -0.208 H082 9YT 21 
9YT H1   H11 H 0 1 N N N 16.324 -42.258 72.759 1.723  -1.736 1.202  H1   9YT 22 
9YT H2   H13 H 0 1 N N N 16.102 -45.225 69.510 4.147  1.755  -0.499 H2   9YT 23 
# 
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 
9YT O11 C09  DOUB N N 1  
9YT O10 C09  SING N N 2  
9YT C09 C07  SING N N 3  
9YT C06 C07  SING N N 4  
9YT C06 C05  SING N N 5  
9YT C07 N08  SING N N 6  
9YT C05 N04  SING N N 7  
9YT N04 C02  SING N N 8  
9YT C02 O03  DOUB N N 9  
9YT C02 C01  SING N N 10 
9YT C01 H013 SING N N 11 
9YT C01 H011 SING N N 12 
9YT C01 H012 SING N N 13 
9YT N04 H041 SING N N 14 
9YT C05 H051 SING N N 15 
9YT C05 H052 SING N N 16 
9YT C06 H062 SING N N 17 
9YT C06 H061 SING N N 18 
9YT C07 H071 SING N N 19 
9YT N08 H082 SING N N 20 
9YT N08 H1   SING N N 21 
9YT O10 H2   SING N N 22 
# 
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 
9YT InChI            InChI                1.03  "InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1" 
9YT InChIKey         InChI                1.03  YLZRFVZUZIJABA-YFKPBYRVSA-N                                                              
9YT SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC[C@H](N)C(O)=O"                                                                
9YT SMILES           CACTVS               3.385 "CC(=O)NCC[CH](N)C(O)=O"                                                                 
9YT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC[C@@H](C(=O)O)N"                                                               
9YT SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCC(C(=O)O)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 
9YT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-acetamido-2-azanyl-butanoic 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 
9YT "Create component" 2017-08-04 EBI  
9YT "Initial release"  2018-08-22 RCSB 
# 
