data_1KJ
# 
_chem_comp.id                                    1KJ 
_chem_comp.name                                  "N~5~-(N-methoxycarbamimidoyl)-L-ornithine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-13 
_chem_comp.pdbx_modified_date                    2013-05-10 
_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                        204.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1KJ 
_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        4FVW 
_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 
1KJ OA2 OA2 O 0 1 N N N 9.275  -3.927 25.690 -4.895 -1.217 -0.926 OA2 1KJ 1  
1KJ C   C   C 0 1 N N N 8.985  -3.165 24.741 -4.506 -0.236 -0.097 C   1KJ 2  
1KJ OA1 OA1 O 0 1 N N N 8.546  -3.620 23.647 -5.174 0.037  0.872  OA1 1KJ 3  
1KJ CA  CA  C 0 1 N N S 9.170  -1.668 24.955 -3.235 0.525  -0.373 CA  1KJ 4  
1KJ N   N   N 0 1 N N N 9.702  -1.434 26.311 -3.264 1.805  0.346  N   1KJ 5  
1KJ CB  CB  C 0 1 N N N 10.174 -1.097 23.944 -2.034 -0.298 0.098  CB  1KJ 6  
1KJ CG  CG  C 0 1 N N N 10.395 0.421  24.072 -0.740 0.416  -0.294 CG  1KJ 7  
1KJ CD  CD  C 0 1 N N N 11.775 0.818  23.529 0.460  -0.407 0.177  CD  1KJ 8  
1KJ NE  NE  N 0 1 N N N 12.840 -0.074 23.982 1.700  0.278  -0.199 NE  1KJ 9  
1KJ CZ  CZ  C 0 1 N N N 14.104 0.143  23.643 2.916  -0.277 0.122  CZ  1KJ 10 
1KJ NH2 NH2 N 0 1 N N N 15.119 -0.651 23.962 2.966  -1.412 0.762  NH2 1KJ 11 
1KJ NH1 NH1 N 0 1 N N N 14.345 1.232  22.930 4.079  0.365  -0.230 NH1 1KJ 12 
1KJ OH  OH  O 0 1 N N N 14.541 1.029  21.656 5.332  -0.207 0.100  OH  1KJ 13 
1KJ C1  C1  C 0 1 N N N 14.169 2.206  20.927 6.455  0.567  -0.327 C1  1KJ 14 
1KJ H1  H1  H 0 1 N N N 9.110  -4.827 25.435 -5.717 -1.677 -0.707 H1  1KJ 15 
1KJ H2  H2  H 0 1 N N N 8.203  -1.158 24.835 -3.149 0.711  -1.444 H2  1KJ 16 
1KJ H3  H3  H 0 1 N N N 9.063  -1.799 26.988 -4.010 2.394  0.007  H3  1KJ 17 
1KJ H4  H4  H 0 1 N N N 10.586 -1.893 26.406 -3.343 1.659  1.341  H4  1KJ 18 
1KJ H6  H6  H 0 1 N N N 9.803  -1.308 22.930 -2.074 -0.410 1.182  H6  1KJ 19 
1KJ H7  H7  H 0 1 N N N 11.140 -1.601 24.093 -2.062 -1.283 -0.369 H7  1KJ 20 
1KJ H8  H8  H 0 1 N N N 10.328 0.707  25.132 -0.701 0.528  -1.378 H8  1KJ 21 
1KJ H9  H9  H 0 1 N N N 9.617  0.948  23.500 -0.712 1.401  0.173  H9  1KJ 22 
1KJ H10 H10 H 0 1 N N N 12.005 1.839  23.866 0.421  -0.518 1.261  H10 1KJ 23 
1KJ H11 H11 H 0 1 N N N 11.740 0.794  22.430 0.432  -1.391 -0.290 H11 1KJ 24 
1KJ H12 H12 H 0 1 N N N 12.612 -0.860 24.556 1.663  1.122  -0.674 H12 1KJ 25 
1KJ H13 H13 H 0 1 N N N 14.822 -1.444 24.494 2.146  -1.865 1.010  H13 1KJ 26 
1KJ H15 H15 H 0 1 N N N 14.375 2.144  23.338 4.042  1.209  -0.706 H15 1KJ 27 
1KJ H16 H16 H 0 1 N N N 14.333 2.039  19.852 6.428  0.678  -1.411 H16 1KJ 28 
1KJ H17 H17 H 0 1 N N N 13.106 2.427  21.106 6.417  1.551  0.140  H17 1KJ 29 
1KJ H18 H18 H 0 1 N N N 14.782 3.055  21.264 7.376  0.062  -0.036 H18 1KJ 30 
# 
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 
1KJ C1  OH  SING N N 1  
1KJ OH  NH1 SING N N 2  
1KJ NH1 CZ  SING N N 3  
1KJ CD  NE  SING N N 4  
1KJ CD  CG  SING N N 5  
1KJ CZ  NH2 DOUB N N 6  
1KJ CZ  NE  SING N N 7  
1KJ OA1 C   DOUB N N 8  
1KJ CB  CG  SING N N 9  
1KJ CB  CA  SING N N 10 
1KJ C   CA  SING N N 11 
1KJ C   OA2 SING N N 12 
1KJ CA  N   SING N N 13 
1KJ OA2 H1  SING N N 14 
1KJ CA  H2  SING N N 15 
1KJ N   H3  SING N N 16 
1KJ N   H4  SING N N 17 
1KJ CB  H6  SING N N 18 
1KJ CB  H7  SING N N 19 
1KJ CG  H8  SING N N 20 
1KJ CG  H9  SING N N 21 
1KJ CD  H10 SING N N 22 
1KJ CD  H11 SING N N 23 
1KJ NE  H12 SING N N 24 
1KJ NH2 H13 SING N N 25 
1KJ NH1 H15 SING N N 26 
1KJ C1  H16 SING N N 27 
1KJ C1  H17 SING N N 28 
1KJ C1  H18 SING N N 29 
# 
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 
1KJ SMILES           ACDLabs              12.01 "O=C(O)C(N)CCCNC(=[N@H])NOC"                                                                           
1KJ InChI            InChI                1.03  "InChI=1S/C7H16N4O3/c1-14-11-7(9)10-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1" 
1KJ InChIKey         InChI                1.03  FRTXFDDNHUEGNE-YFKPBYRVSA-N                                                                            
1KJ SMILES_CANONICAL CACTVS               3.370 "CONC(=N)NCCC[C@H](N)C(O)=O"                                                                           
1KJ SMILES           CACTVS               3.370 "CONC(=N)NCCC[CH](N)C(O)=O"                                                                            
1KJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCCC[C@@H](C(=O)O)N)/NOC"                                                                    
1KJ SMILES           "OpenEye OEToolkits" 1.7.6 "CONC(=N)NCCCC(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 
1KJ "SYSTEMATIC NAME" ACDLabs              12.01 "N~5~-(N-methoxycarbamimidoyl)-L-ornithine"                     
1KJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[(N-methoxycarbamimidoyl)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 
1KJ "Create component" 2012-07-13 RCSB 
1KJ "Initial release"  2013-05-15 RCSB 
# 
