data_J9A
# 
_chem_comp.id                                    J9A 
_chem_comp.name                                  "N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H15 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-24 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        233.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J9A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6M7Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
J9A O01 O01 O 0 1 N N N N N N 31.587 114.991 161.237 4.033  -1.775 0.901  O01 J9A 1  
J9A C02 C02 C 0 1 N N N N N N 32.644 114.301 161.350 4.482  -1.074 0.026  C02 J9A 2  
J9A C03 C03 C 0 1 N N N N N N 34.006 114.996 161.348 3.655  0.055  -0.534 C03 J9A 3  
J9A C04 C04 C 0 1 N N N N N N 34.759 114.928 162.663 2.300  0.094  0.175  C04 J9A 4  
J9A C05 C05 C 0 1 N N S N N N 35.091 116.284 163.297 1.461  1.240  -0.393 C05 J9A 5  
J9A C06 C06 C 0 1 N N N N N N 34.686 117.516 162.461 0.083  1.204  0.216  C06 J9A 6  
J9A N07 N07 N 0 1 N N N N N N 35.313 117.797 161.171 -0.839 0.340  -0.254 N07 J9A 7  
J9A C08 C08 C 0 1 N N N N N N 34.932 118.954 160.376 -2.179 0.304  0.338  C08 J9A 8  
J9A CA  C09 C 0 1 N N S Y N N 36.176 119.638 159.811 -3.023 -0.755 -0.374 C09 J9A 9  
J9A N   N10 N 0 1 N N N Y Y N 36.814 118.815 158.785 -3.028 -0.487 -1.818 N10 J9A 10 
J9A C   C11 C 0 1 N N N Y N Y 37.162 119.944 160.948 -4.435 -0.708 0.151  C11 J9A 11 
J9A O   O12 O 0 1 N N N Y N Y 37.924 119.035 161.391 -5.294 -0.138 -0.479 O12 J9A 12 
J9A O14 O14 O 0 1 N N N N N N 33.867 118.268 162.886 -0.197 1.951  1.130  O14 J9A 13 
J9A N15 N15 N 0 1 N N N N N N 34.427 116.318 164.591 2.103  2.522  -0.074 N15 J9A 14 
J9A O16 O16 O 0 1 N N N N N N 32.591 113.039 161.452 5.719  -1.297 -0.445 O16 J9A 15 
J9A H1  H1  H 0 1 N N N N N N 34.629 114.525 160.573 4.176  1.000  -0.375 H1  J9A 16 
J9A H10 H2  H 0 1 N N N N N N 33.849 116.056 161.099 3.503  -0.101 -1.602 H2  J9A 17 
J9A H3  H3  H 0 1 N N N N N N 34.145 114.360 163.377 1.780  -0.850 0.016  H3  J9A 18 
J9A H4  H4  H 0 1 N N N N N N 35.705 114.395 162.486 2.453  0.250  1.243  H4  J9A 19 
J9A H5  H5  H 0 1 N N N N N N 36.179 116.327 163.453 1.383  1.132  -1.475 H5  J9A 20 
J9A H6  H6  H 0 1 N N N N N N 36.020 117.180 160.827 -0.616 -0.257 -0.985 H6  J9A 21 
J9A H7  H7  H 0 1 N N N N N N 34.382 119.665 161.010 -2.102 0.056  1.397  H7  J9A 22 
J9A H8  H8  H 0 1 N N N N N N 34.288 118.628 159.546 -2.651 1.280  0.227  H8  J9A 23 
J9A HA  H9  H 0 1 N N N Y N N 35.867 120.593 159.362 -2.599 -1.742 -0.189 H9  J9A 24 
J9A H   H10 H 0 1 N N N Y Y N 37.623 119.287 158.434 -3.417 0.423  -2.016 H10 J9A 25 
J9A H2  H11 H 0 1 N Y N Y Y N 37.085 117.938 159.182 -2.101 -0.577 -2.206 H11 J9A 26 
J9A H14 H14 H 0 1 N N N N N N 34.695 115.516 165.125 1.602  3.292  -0.493 H14 J9A 27 
J9A H15 H15 H 0 1 N N N N N N 34.693 117.149 165.080 2.187  2.646  0.924  H15 J9A 28 
J9A H17 H17 H 0 1 N N N N N N 31.684 112.757 161.428 6.213  -2.030 -0.052 H17 J9A 29 
J9A OXT O1  O 0 1 N Y N Y N Y ?      ?       ?       -4.738 -1.299 1.317  O1  J9A 30 
J9A HXT H12 H 0 1 N Y N Y N Y ?      ?       ?       -5.656 -1.242 1.613  H12 J9A 31 
# 
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 
J9A N   CA  SING N N 1  
J9A CA  C08 SING N N 2  
J9A CA  C   SING N N 3  
J9A C08 N07 SING N N 4  
J9A C   O   DOUB N N 5  
J9A N07 C06 SING N N 6  
J9A O01 C02 DOUB N N 7  
J9A C03 C02 SING N N 8  
J9A C03 C04 SING N N 9  
J9A C02 O16 SING N N 10 
J9A C06 O14 DOUB N N 11 
J9A C06 C05 SING N N 12 
J9A C04 C05 SING N N 13 
J9A C05 N15 SING N N 14 
J9A C03 H1  SING N N 15 
J9A C03 H10 SING N N 16 
J9A C04 H3  SING N N 17 
J9A C04 H4  SING N N 18 
J9A C05 H5  SING N N 19 
J9A N07 H6  SING N N 20 
J9A C08 H7  SING N N 21 
J9A C08 H8  SING N N 22 
J9A CA  HA  SING N N 23 
J9A N   H   SING N N 24 
J9A N   H2  SING N N 25 
J9A N15 H14 SING N N 26 
J9A N15 H15 SING N N 27 
J9A O16 H17 SING N N 28 
J9A C   OXT SING N N 29 
J9A OXT HXT SING N N 30 
# 
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 
J9A SMILES           ACDLabs              12.01 "O=C(O)CCC(N)C(=O)NCC(C(=O)O)N"                                                                                        
J9A InChI            InChI                1.03  "InChI=1S/C8H15N3O5/c9-4(1-2-6(12)13)7(14)11-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1" 
J9A InChIKey         InChI                1.03  RPRHUASTZXFZKO-WHFBIAKZSA-N                                                                                            
J9A SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCC(O)=O)C(=O)NC[C@H](N)C(O)=O"                                                                               
J9A SMILES           CACTVS               3.385 "N[CH](CCC(O)=O)C(=O)NC[CH](N)C(O)=O"                                                                                  
J9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CC(=O)O)[C@@H](C(=O)NC[C@@H](C(=O)O)N)N"                                                                            
J9A SMILES           "OpenEye OEToolkits" 2.0.6 "C(CC(=O)O)C(C(=O)NCC(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 
J9A "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine"                                                             
J9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-4-azanyl-5-[[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]amino]-5-oxidanylidene-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 
J9A "Create component"    2018-08-24 RCSB 
J9A "Modify linking type" 2018-08-24 RCSB 
J9A "Initial release"     2019-08-14 RCSB 
J9A "Modify backbone"     2023-11-03 PDBE 
J9A "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            J9A 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
