data_6YJ
# 
_chem_comp.id                                    6YJ 
_chem_comp.name                                  "(2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-25 
_chem_comp.pdbx_modified_date                    2016-12-22 
_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                        222.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6YJ 
_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        5KX5 
_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 
6YJ N3  N1  N 0 1 N N N 11.303 -12.491 -48.299 -0.532 -1.250 1.200  N3  6YJ 1  
6YJ C20 C12 C 0 1 Y N N 15.408 -11.663 -45.735 4.098  0.453  0.239  C20 6YJ 2  
6YJ C21 C13 C 0 1 Y N N 15.481 -12.138 -47.049 3.303  1.221  -0.603 C21 6YJ 3  
6YJ C18 C15 C 0 1 Y N N 13.502 -10.328 -46.382 2.439  -1.278 0.221  C18 6YJ 4  
6YJ C16 C16 C 0 1 N N N 12.524 -10.413 -48.700 0.318  -1.038 -1.087 C16 6YJ 5  
6YJ C19 C17 C 0 1 Y N N 14.397 -10.753 -45.417 3.662  -0.801 0.648  C19 6YJ 6  
6YJ C26 C18 C 0 1 N N N 8.104  -10.936 -47.716 -3.262 1.015  0.194  C26 6YJ 7  
6YJ C15 C27 C 0 1 N N R 11.158 -11.042 -48.411 -0.770 -0.609 -0.101 C15 6YJ 8  
6YJ C17 C28 C 0 1 Y N N 13.571 -10.802 -47.685 1.653  -0.514 -0.622 C17 6YJ 9  
6YJ C22 C29 C 0 1 Y N N 14.574 -11.707 -48.005 2.083  0.735  -1.031 C22 6YJ 10 
6YJ N4  N5  N 0 1 N N N 16.332 -12.045 -44.792 5.334  0.939  0.670  N4  6YJ 11 
6YJ C23 C30 C 0 1 N N N 10.099 -10.590 -49.410 -2.139 -1.034 -0.636 C23 6YJ 12 
6YJ C24 C31 C 0 1 N N S 8.654  -11.078 -49.174 -3.236 -0.489 0.281  C24 6YJ 13 
6YJ C25 C32 C 0 1 N N N 7.682  -10.340 -50.093 -4.591 -1.048 -0.156 C25 6YJ 14 
6YJ O3  O3  O 0 1 N N N 7.389  -11.766 -47.182 -2.483 1.592  -0.527 O3  6YJ 15 
6YJ O4  O4  O 0 1 N N N 8.486  -9.828  -47.136 -4.150 1.714  0.918  O4  6YJ 16 
6YJ H10 H10 H 0 1 N N N 12.013 -12.705 -47.628 -0.549 -2.255 1.116  H10 6YJ 17 
6YJ H20 H20 H 0 1 N N N 16.250 -12.846 -47.321 3.639  2.196  -0.923 H20 6YJ 18 
6YJ H23 H23 H 0 1 N N N 12.736 -9.615  -46.117 2.099  -2.253 0.538  H23 6YJ 19 
6YJ H24 H24 H 0 1 N N N 12.859 -10.741 -49.695 0.354  -2.127 -1.138 H24 6YJ 20 
6YJ H25 H25 H 0 1 N N N 12.416 -9.318  -48.692 0.093  -0.635 -2.074 H25 6YJ 21 
6YJ H26 H26 H 0 1 N N N 14.313 -10.378 -44.408 4.279  -1.402 1.300  H26 6YJ 22 
6YJ H35 H35 H 0 1 N N N 10.842 -10.667 -47.426 -0.746 0.474  0.018  H35 6YJ 23 
6YJ H36 H36 H 0 1 N N N 14.649 -12.081 -49.015 1.467  1.329  -1.689 H36 6YJ 24 
6YJ H37 H37 H 0 1 N N N 16.118 -11.607 -43.919 5.890  0.401  1.255  H37 6YJ 25 
6YJ H38 H38 H 0 1 N N N 16.305 -13.039 -44.682 5.638  1.815  0.383  H38 6YJ 26 
6YJ H39 H39 H 0 1 N N N 10.410 -10.943 -50.404 -2.275 -0.637 -1.641 H39 6YJ 27 
6YJ H40 H40 H 0 1 N N N 10.083 -9.490  -49.400 -2.197 -2.122 -0.664 H40 6YJ 28 
6YJ H41 H41 H 0 1 N N N 8.617  -12.146 -49.435 -3.033 -0.790 1.309  H41 6YJ 29 
6YJ H42 H42 H 0 1 N N N 6.659  -10.701 -49.911 -5.367 -0.694 0.522  H42 6YJ 30 
6YJ H43 H43 H 0 1 N N N 7.732  -9.260  -49.888 -4.813 -0.712 -1.169 H43 6YJ 31 
6YJ H44 H44 H 0 1 N N N 7.955  -10.527 -51.142 -4.559 -2.138 -0.134 H44 6YJ 32 
6YJ H45 H45 H 0 1 N N N 8.122  -9.787  -46.260 -4.129 2.677  0.829  H45 6YJ 33 
6YJ H2  H2  H 0 1 N Y N 10.435 -12.891 -48.005 0.337  -0.936 1.604  H2  6YJ 34 
# 
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 
6YJ C25 C24 SING N N 1  
6YJ C23 C24 SING N N 2  
6YJ C23 C15 SING N N 3  
6YJ C24 C26 SING N N 4  
6YJ C16 C15 SING N N 5  
6YJ C16 C17 SING N N 6  
6YJ C15 N3  SING N N 7  
6YJ C22 C17 DOUB Y N 8  
6YJ C22 C21 SING Y N 9  
6YJ C26 O3  DOUB N N 10 
6YJ C26 O4  SING N N 11 
6YJ C17 C18 SING Y N 12 
6YJ C21 C20 DOUB Y N 13 
6YJ C18 C19 DOUB Y N 14 
6YJ C20 C19 SING Y N 15 
6YJ C20 N4  SING N N 16 
6YJ N3  H10 SING N N 17 
6YJ C21 H20 SING N N 18 
6YJ C18 H23 SING N N 19 
6YJ C16 H24 SING N N 20 
6YJ C16 H25 SING N N 21 
6YJ C19 H26 SING N N 22 
6YJ C15 H35 SING N N 23 
6YJ C22 H36 SING N N 24 
6YJ N4  H37 SING N N 25 
6YJ N4  H38 SING N N 26 
6YJ C23 H39 SING N N 27 
6YJ C23 H40 SING N N 28 
6YJ C24 H41 SING N N 29 
6YJ C25 H42 SING N N 30 
6YJ C25 H43 SING N N 31 
6YJ C25 H44 SING N N 32 
6YJ O4  H45 SING N N 33 
6YJ N3  H2  SING N N 34 
# 
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 
6YJ InChI            InChI                1.03  "InChI=1S/C12H18N2O2/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7,13-14H2,1H3,(H,15,16)/t8-,11+/m0/s1" 
6YJ InChIKey         InChI                1.03  JPGXUEFAQWNCEO-GZMMTYOYSA-N                                                                                        
6YJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H](C[C@@H](N)Cc1ccc(N)cc1)C(O)=O"                                                                            
6YJ SMILES           CACTVS               3.385 "C[CH](C[CH](N)Cc1ccc(N)cc1)C(O)=O"                                                                                
6YJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](C[C@H](Cc1ccc(cc1)N)N)C(=O)O"                                                                             
6YJ SMILES           "OpenEye OEToolkits" 2.0.5 "CC(CC(Cc1ccc(cc1)N)N)C(=O)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 
6YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-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 
6YJ "Create component" 2016-07-25 RCSB 
6YJ "Initial release"  2016-12-28 RCSB 
# 
