data_2YJ
# 
_chem_comp.id                                    2YJ 
_chem_comp.name                                  N~5~-D-lysyl-L-ornithine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H24 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-04-14 
_chem_comp.pdbx_modified_date                    2014-04-18 
_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                        260.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2YJ 
_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        4Q3E 
_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 
2YJ O2  O2  O 0 1 N N N -10.249 -33.891 20.631 6.412  -1.243 0.876  O2  2YJ 1  
2YJ C10 C10 C 0 1 N N N -9.362  -33.243 21.186 5.931  -0.575 -0.008 C10 2YJ 2  
2YJ O1  O1  O 0 1 N Y N -9.280  -33.266 22.514 6.651  0.404  -0.578 O1  2YJ 3  
2YJ C   C   C 0 1 N N S -8.354  -32.411 20.429 4.523  -0.845 -0.475 C   2YJ 4  
2YJ N   N   N 0 1 N N N -7.894  -33.094 19.234 4.129  -2.205 -0.082 N   2YJ 5  
2YJ C1  C1  C 0 1 N N N -9.024  -31.088 20.082 3.571  0.167  0.164  C1  2YJ 6  
2YJ C2  C2  C 0 1 N N N -8.134  -30.063 19.376 2.164  -0.027 -0.405 C2  2YJ 7  
2YJ C3  C3  C 0 1 N N N -8.994  -28.814 19.205 1.211  0.985  0.234  C3  2YJ 8  
2YJ N1  N1  N 0 1 N N N -8.438  -27.744 18.396 -0.136 0.799  -0.311 N1  2YJ 9  
2YJ C4  C4  C 0 1 N N N -7.700  -26.775 18.932 -1.147 1.586  0.109  C4  2YJ 10 
2YJ O   O   O 0 1 N N N -7.340  -26.801 20.096 -0.942 2.447  0.938  O   2YJ 11 
2YJ C5  C5  C 0 1 N N R -7.344  -25.599 18.061 -2.533 1.394  -0.451 C5  2YJ 12 
2YJ N3  N3  N 0 1 N N N -5.905  -25.428 18.081 -3.322 2.613  -0.231 N3  2YJ 13 
2YJ C6  C6  C 0 1 N N N -8.002  -24.318 18.583 -3.209 0.215  0.251  C6  2YJ 14 
2YJ C7  C7  C 0 1 N N N -9.465  -24.173 18.170 -4.565 -0.058 -0.402 C7  2YJ 15 
2YJ C8  C8  C 0 1 N N N -9.928  -22.719 18.274 -5.241 -1.237 0.300  C8  2YJ 16 
2YJ C9  C9  C 0 1 N N N -10.172 -22.273 19.718 -6.598 -1.510 -0.353 C9  2YJ 17 
2YJ N2  N2  N 0 1 N N N -9.402  -21.079 20.028 -7.247 -2.643 0.322  N2  2YJ 18 
2YJ H1  H1  H 0 1 N Y N -9.968  -33.819 22.865 7.550  0.537  -0.248 H1  2YJ 19 
2YJ H2  H2  H 0 1 N N N -7.498  -32.207 21.089 4.477  -0.753 -1.561 H2  2YJ 20 
2YJ H3  H3  H 0 1 N N N -7.459  -33.957 19.490 4.164  -2.316 0.920  H3  2YJ 21 
2YJ H4  H4  H 0 1 N N N -8.673  -33.278 18.635 3.214  -2.433 -0.439 H4  2YJ 22 
2YJ H6  H6  H 0 1 N N N -9.385  -30.636 21.017 3.550  0.016  1.243  H6  2YJ 23 
2YJ H7  H7  H 0 1 N N N -9.879  -31.304 19.425 3.915  1.178  -0.055 H7  2YJ 24 
2YJ H8  H8  H 0 1 N N N -7.814  -30.445 18.395 2.184  0.124  -1.484 H8  2YJ 25 
2YJ H9  H9  H 0 1 N N N -7.249  -29.838 19.989 1.820  -1.038 -0.187 H9  2YJ 26 
2YJ H10 H10 H 0 1 N N N -9.191  -28.406 20.207 1.191  0.834  1.313  H10 2YJ 27 
2YJ H11 H11 H 0 1 N N N -9.942  -29.123 18.742 1.555  1.996  0.015  H11 2YJ 28 
2YJ H12 H12 H 0 1 N N N -8.614  -27.735 17.412 -0.300 0.111  -0.974 H12 2YJ 29 
2YJ H13 H13 H 0 1 N N N -7.690  -25.787 17.034 -2.468 1.192  -1.520 H13 2YJ 30 
2YJ H14 H14 H 0 1 N N N -5.465  -26.260 17.742 -4.235 2.534  -0.655 H14 2YJ 31 
2YJ H15 H15 H 0 1 N N N -5.653  -24.656 17.497 -3.398 2.823  0.753  H15 2YJ 32 
2YJ H17 H17 H 0 1 N N N -7.949  -24.322 19.682 -2.579 -0.670 0.163  H17 2YJ 33 
2YJ H18 H18 H 0 1 N N N -7.443  -23.455 18.192 -3.354 0.454  1.304  H18 2YJ 34 
2YJ H19 H19 H 0 1 N N N -10.087 -24.796 18.830 -5.195 0.827  -0.314 H19 2YJ 35 
2YJ H20 H20 H 0 1 N N N -9.579  -24.512 17.130 -4.420 -0.297 -1.455 H20 2YJ 36 
2YJ H21 H21 H 0 1 N N N -9.155  -22.072 17.833 -4.611 -2.122 0.212  H21 2YJ 37 
2YJ H22 H22 H 0 1 N N N -10.865 -22.608 17.709 -5.386 -0.998 1.354  H22 2YJ 38 
2YJ H23 H23 H 0 1 N N N -11.242 -22.057 19.852 -7.228 -0.626 -0.265 H23 2YJ 39 
2YJ H24 H24 H 0 1 N N N -9.873  -23.082 20.401 -6.452 -1.750 -1.406 H24 2YJ 40 
2YJ H25 H25 H 0 1 N N N -9.576  -20.806 20.974 -8.145 -2.843 -0.092 H25 2YJ 41 
2YJ H26 H26 H 0 1 N N N -8.428  -21.271 19.911 -6.653 -3.459 0.310  H26 2YJ 42 
# 
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 
2YJ C5  N3  SING N N 1  
2YJ C5  C6  SING N N 2  
2YJ C5  C4  SING N N 3  
2YJ C7  C8  SING N N 4  
2YJ C7  C6  SING N N 5  
2YJ C8  C9  SING N N 6  
2YJ N1  C4  SING N N 7  
2YJ N1  C3  SING N N 8  
2YJ C4  O   DOUB N N 9  
2YJ C3  C2  SING N N 10 
2YJ N   C   SING N N 11 
2YJ C2  C1  SING N N 12 
2YJ C9  N2  SING N N 13 
2YJ C1  C   SING N N 14 
2YJ C   C10 SING N N 15 
2YJ O2  C10 DOUB N N 16 
2YJ C10 O1  SING N N 17 
2YJ O1  H1  SING N N 18 
2YJ C   H2  SING N N 19 
2YJ N   H3  SING N N 20 
2YJ N   H4  SING N N 21 
2YJ C1  H6  SING N N 22 
2YJ C1  H7  SING N N 23 
2YJ C2  H8  SING N N 24 
2YJ C2  H9  SING N N 25 
2YJ C3  H10 SING N N 26 
2YJ C3  H11 SING N N 27 
2YJ N1  H12 SING N N 28 
2YJ C5  H13 SING N N 29 
2YJ N3  H14 SING N N 30 
2YJ N3  H15 SING N N 31 
2YJ C6  H17 SING N N 32 
2YJ C6  H18 SING N N 33 
2YJ C7  H19 SING N N 34 
2YJ C7  H20 SING N N 35 
2YJ C8  H21 SING N N 36 
2YJ C8  H22 SING N N 37 
2YJ C9  H23 SING N N 38 
2YJ C9  H24 SING N N 39 
2YJ N2  H25 SING N N 40 
2YJ N2  H26 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 
2YJ SMILES           ACDLabs              12.01 "O=C(O)C(N)CCCNC(=O)C(N)CCCCN"                                                                                        
2YJ InChI            InChI                1.03  "InChI=1S/C11H24N4O3/c12-6-2-1-4-8(13)10(16)15-7-3-5-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1" 
2YJ InChIKey         InChI                1.03  IIZZYHGWMHUAMZ-BDAKNGLRSA-N                                                                                           
2YJ SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@@H](N)C(=O)NCCC[C@H](N)C(O)=O"                                                                               
2YJ SMILES           CACTVS               3.385 "NCCCC[CH](N)C(=O)NCCC[CH](N)C(O)=O"                                                                                  
2YJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCN)C[C@H](C(=O)NCCC[C@@H](C(=O)O)N)N"                                                                             
2YJ SMILES           "OpenEye OEToolkits" 1.7.6 "C(CCN)CC(C(=O)NCCCC(C(=O)O)N)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 
2YJ "SYSTEMATIC NAME" ACDLabs              12.01 N~5~-D-lysyl-L-ornithine                                              
2YJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[[(2R)-2,6-bis(azanyl)hexanoyl]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 
2YJ "Create component" 2014-04-14 RCSB 
2YJ "Initial release"  2014-04-23 RCSB 
# 
