data_J9Y
# 
_chem_comp.id                                    J9Y 
_chem_comp.name                                  "(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-27 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                     J9Y 
_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        6M9R 
_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 
J9Y N   N1  N 0  1 N N N -9.827  22.544 54.568 2.207  1.449  0.885  N   J9Y 1  
J9Y CA  C1  C 0  1 N N S -8.545  23.160 55.007 2.497  0.040  0.585  CA  J9Y 2  
J9Y CB  C2  C 0  1 N N N -8.520  23.436 56.517 1.471  -0.489 -0.419 CB  J9Y 3  
J9Y C   C3  C 0  1 N N N -7.368  22.311 54.584 3.880  -0.075 -0.002 C   J9Y 4  
J9Y O   O1  O 0  1 N N N -7.580  21.214 54.007 4.490  0.930  -0.326 O   J9Y 5  
J9Y CG  C4  C 0  1 N N N -8.247  22.218 57.405 0.082  -0.489 0.222  CG  J9Y 6  
J9Y CD  C5  C 0  1 N N N -8.226  22.599 58.879 -0.944 -1.018 -0.782 CD  J9Y 7  
J9Y NE  N2  N 1  1 N N N -7.649  21.463 59.632 -2.274 -1.018 -0.168 NE  J9Y 8  
J9Y CZ  C6  C 0  1 N N N -8.405  20.477 60.108 -2.918 0.102  -0.011 CZ  J9Y 9  
J9Y NH1 N3  N 0  1 N N N -9.734  20.484 59.927 -2.404 1.272  -0.532 NH1 J9Y 10 
J9Y NH2 N4  N 0  1 N N N -7.821  19.456 60.740 -4.114 0.119  0.677  NH2 J9Y 11 
J9Y OXT O2  O -1 1 N N N -6.234  22.759 54.835 4.389  -1.172 -0.153 OXT J9Y 12 
J9Y C1  C7  C 0  1 N N N -10.629 19.539 60.608 -3.129 2.532  -0.356 C1  J9Y 13 
J9Y O1  O3  O 0  1 N N N -6.199  21.404 59.732 -2.858 -2.236 0.256  O1  J9Y 14 
J9Y H1  H1  H 0  1 N N N -10.591 23.121 54.858 2.832  1.803  1.594  H1  J9Y 15 
J9Y H2  H2  H 0  1 N N N -9.832  22.460 53.572 2.252  2.013  0.050  H2  J9Y 16 
J9Y H4  H4  H 0  1 N N N -8.450  24.131 54.499 2.442  -0.545 1.503  H4  J9Y 17 
J9Y H5  H5  H 0  1 N N N -7.735  24.181 56.713 1.464  0.151  -1.302 H5  J9Y 18 
J9Y H6  H6  H 0  1 N N N -9.498  23.851 56.802 1.737  -1.505 -0.709 H6  J9Y 19 
J9Y H7  H7  H 0  1 N N N -9.037  21.470 57.240 0.090  -1.128 1.105  H7  J9Y 20 
J9Y H8  H8  H 0  1 N N N -7.272  21.788 57.133 -0.184 0.528  0.513  H8  J9Y 21 
J9Y H9  H9  H 0  1 N N N -7.608  23.497 59.025 -0.951 -0.378 -1.664 H9  J9Y 22 
J9Y H10 H10 H 0  1 N N N -9.250  22.798 59.229 -0.678 -2.034 -1.072 H10 J9Y 23 
J9Y H11 H11 H 0  1 N N N -10.131 21.159 59.304 -1.563 1.260  -1.015 H11 J9Y 24 
J9Y H12 H12 H 0  1 N N N -8.375  18.695 61.079 -4.436 -0.687 1.110  H12 J9Y 25 
J9Y H13 H13 H 0  1 N N N -6.830  19.452 60.874 -4.633 0.937  0.726  H13 J9Y 26 
J9Y H15 H15 H 0  1 N N N -11.668 19.735 60.306 -4.116 2.451  -0.812 H15 J9Y 27 
J9Y H16 H16 H 0  1 N N N -10.354 18.510 60.332 -3.238 2.743  0.708  H16 J9Y 28 
J9Y H17 H17 H 0  1 N N N -10.534 19.664 61.697 -2.574 3.341  -0.831 H17 J9Y 29 
J9Y H18 H18 H 0  1 N N N -5.947  20.638 60.234 -3.701 -2.128 0.717  H18 J9Y 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 
J9Y O   C   DOUB N N 1  
J9Y N   CA  SING N N 2  
J9Y C   OXT SING N N 3  
J9Y C   CA  SING N N 4  
J9Y CA  CB  SING N N 5  
J9Y CB  CG  SING N N 6  
J9Y CG  CD  SING N N 7  
J9Y CD  NE  SING N N 8  
J9Y NE  O1  SING N N 9  
J9Y NE  CZ  DOUB N E 10 
J9Y NH1 CZ  SING N N 11 
J9Y NH1 C1  SING N N 12 
J9Y CZ  NH2 SING N N 13 
J9Y N   H1  SING N N 14 
J9Y N   H2  SING N N 15 
J9Y CA  H4  SING N N 16 
J9Y CB  H5  SING N N 17 
J9Y CB  H6  SING N N 18 
J9Y CG  H7  SING N N 19 
J9Y CG  H8  SING N N 20 
J9Y CD  H9  SING N N 21 
J9Y CD  H10 SING N N 22 
J9Y NH1 H11 SING N N 23 
J9Y NH2 H12 SING N N 24 
J9Y NH2 H13 SING N N 25 
J9Y C1  H15 SING N N 26 
J9Y C1  H16 SING N N 27 
J9Y C1  H17 SING N N 28 
J9Y O1  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 
J9Y SMILES           ACDLabs              12.01 "NC(CCC/[N+](O)=C(/N)NC)C([O-])=O"                                                                  
J9Y InChI            InChI                1.03  "InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1" 
J9Y InChIKey         InChI                1.03  AZWNHVHYFWVYQE-YFKPBYRVSA-N                                                                         
J9Y SMILES_CANONICAL CACTVS               3.385 "CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O"                                                              
J9Y SMILES           CACTVS               3.385 "CNC(N)=[N+](O)CCC[CH](N)C([O-])=O"                                                                 
J9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN/C(=[N+](\CCC[C@@H](C(=O)[O-])N)/O)/N"                                                           
J9Y SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(=[N+](CCCC(C(=O)[O-])N)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 
J9Y "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate"          
J9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-[(~{E})-[azanyl(methylamino)methylidene]-oxidanyl-azaniumyl]pentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J9Y "Create component" 2018-08-27 RCSB 
J9Y "Initial release"  2019-02-06 RCSB 
# 
