data_JJT
# 
_chem_comp.id                                    JJT 
_chem_comp.name                                  "(2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-03-06 
_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                        268.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJT 
_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        6QWA 
_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 
JJT C10  C1  C 0 1 N N N N N N 15.908 7.726  21.273 1.806  1.815  -0.214 C10  JJT 1  
JJT C15  C2  C 0 1 N N N N N N 13.683 3.802  23.674 -4.847 -0.865 0.616  C15  JJT 2  
JJT C17  C3  C 0 1 N N N N N N 15.061 5.113  25.087 -4.557 0.912  -1.005 C17  JJT 3  
JJT C18  C4  C 0 1 N N N N N N 13.939 6.142  25.232 -3.162 1.230  -0.461 C18  JJT 4  
JJT C14  C5  C 0 1 N N N N N N 12.525 4.786  23.690 -3.461 -0.601 1.208  C14  JJT 5  
JJT C02  C6  C 0 1 N N N N N N 13.879 8.073  22.714 -0.137 0.277  -0.095 C02  JJT 6  
JJT C03  C7  C 0 1 N N S N N N 14.611 8.532  21.467 1.212  0.595  0.496  C03  JJT 7  
JJT C05  C8  C 0 1 N N N N N N 14.381 10.784 20.729 1.664  -1.695 -0.244 C05  JJT 8  
JJT C07  C9  C 0 1 N N N N N N 15.761 10.383 22.673 3.507  -0.432 0.766  C07  JJT 9  
JJT C08  C10 C 0 1 N N N N N N 17.054 9.536  22.671 4.052  0.872  0.221  C08  JJT 10 
JJT C09  C11 C 0 1 N N N N N N 17.015 8.060  22.254 3.196  2.112  0.359  C09  JJT 11 
JJT C13  C12 C 0 1 N N N N N N 13.025 6.179  23.998 -2.543 -0.046 0.116  C13  JJT 12 
JJT N04  N1  N 0 1 N N N N N N 14.872 9.959  21.592 2.110  -0.554 0.318  N04  JJT 13 
JJT N11  N2  N 0 1 N N N N N N 18.116 10.047 23.087 5.201  0.923  -0.340 N11  JJT 14 
JJT N12  N3  N 0 1 N N N N N N 13.733 6.677  22.834 -1.231 0.264  0.691  N12  JJT 15 
JJT N16  N4  N 0 1 N N N N N N 14.483 3.820  24.859 -5.398 0.385  0.077  N16  JJT 16 
JJT O01  O1  O 0 1 N N N N N N 13.465 8.842  23.550 -0.237 0.032  -1.279 O01  JJT 17 
JJT O06  O2  O 0 1 N N N N N N 13.765 10.430 19.721 0.535  -1.752 -0.689 O06  JJT 18 
JJT H101 H1  H 0 0 N N N N N N 15.667 6.658  21.379 1.890  1.610  -1.281 H101 JJT 19 
JJT H102 H2  H 0 0 N N N N N N 16.282 7.918  20.256 1.158  2.677  -0.059 H102 JJT 20 
JJT H152 H3  H 0 0 N N N N N N 13.273 2.789  23.550 -4.766 -1.601 -0.184 H152 JJT 21 
JJT H151 H4  H 0 0 N N N N N N 14.329 4.044  22.817 -5.508 -1.247 1.394  H151 JJT 22 
JJT H171 H5  H 0 0 N N N N N N 15.662 5.091  26.008 -5.006 1.821  -1.405 H171 JJT 23 
JJT H172 H6  H 0 0 N N N N N N 15.703 5.385  24.236 -4.477 0.168  -1.798 H172 JJT 24 
JJT H182 H7  H 0 0 N N N N N N 14.386 7.137  25.372 -2.534 1.606  -1.269 H182 JJT 25 
JJT H181 H8  H 0 0 N N N N N N 13.334 5.885  26.114 -3.240 1.984  0.321  H181 JJT 26 
JJT H141 H9  H 0 0 N N N N N N 12.035 4.786  22.705 -3.544 0.125  2.018  H141 JJT 27 
JJT H142 H10 H 0 0 N N N N N N 11.801 4.482  24.460 -3.047 -1.532 1.594  H142 JJT 28 
JJT H031 H11 H 0 0 N N N N N N 13.962 8.355  20.596 1.103  0.811  1.559  H031 JJT 29 
JJT H072 H13 H 0 0 N N N N N N 16.022 11.443 22.533 4.092  -1.267 0.382  H072 JJT 30 
JJT H071 H14 H 0 0 N N N N N N 15.246 10.256 23.637 3.547  -0.423 1.855  H071 JJT 31 
JJT H092 H16 H 0 0 N N N N N N 16.873 7.449  23.157 3.651  2.934  -0.192 H092 JJT 32 
JJT H091 H17 H 0 0 N N N N N N 17.979 7.807  21.788 3.108  2.379  1.413  H091 JJT 33 
JJT H131 H18 H 0 0 N N N N N N 12.164 6.828  24.217 -2.429 -0.786 -0.675 H131 JJT 34 
JJT H3   H19 H 0 1 N N N N N N 17.985 10.993 23.385 5.737  0.119  -0.420 H3   JJT 35 
JJT H121 H22 H 0 0 N N N N N N 14.103 6.054  22.144 -1.150 0.460  1.638  H121 JJT 36 
JJT H161 H23 H 0 0 N N N N N N 13.909 3.579  25.642 -6.349 0.257  -0.234 H161 JJT 37 
JJT O1   O3  O 0 1 N Y N N N N 14.463 12.082 21.090 2.469  -2.771 -0.311 O1   JJT 38 
JJT H1   H20 H 0 1 N N N N N N 13.990 12.616 20.463 3.329  -2.704 0.126  H1   JJT 39 
# 
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 
JJT O06 C05  DOUB N N 1  
JJT C05 N04  SING N N 2  
JJT C10 C03  SING N N 3  
JJT C10 C09  SING N N 4  
JJT C03 N04  SING N N 5  
JJT C03 C02  SING N N 6  
JJT N04 C07  SING N N 7  
JJT C09 C08  SING N N 8  
JJT C08 C07  SING N N 9  
JJT C08 N11  DOUB N N 10 
JJT C02 N12  SING N N 11 
JJT C02 O01  DOUB N N 12 
JJT N12 C13  SING N N 13 
JJT C15 C14  SING N N 14 
JJT C15 N16  SING N N 15 
JJT C14 C13  SING N N 16 
JJT C13 C18  SING N N 17 
JJT N16 C17  SING N N 18 
JJT C17 C18  SING N N 19 
JJT C10 H101 SING N N 20 
JJT C10 H102 SING N N 21 
JJT C15 H152 SING N N 22 
JJT C15 H151 SING N N 23 
JJT C17 H171 SING N N 24 
JJT C17 H172 SING N N 25 
JJT C18 H182 SING N N 26 
JJT C18 H181 SING N N 27 
JJT C14 H141 SING N N 28 
JJT C14 H142 SING N N 29 
JJT C03 H031 SING N N 30 
JJT C07 H072 SING N N 31 
JJT C07 H071 SING N N 32 
JJT C09 H092 SING N N 33 
JJT C09 H091 SING N N 34 
JJT C13 H131 SING N N 35 
JJT N11 H3   SING N N 36 
JJT N12 H121 SING N N 37 
JJT N16 H161 SING N N 38 
JJT C05 O1   SING N N 39 
JJT O1  H1   SING N N 40 
# 
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 
JJT InChI            InChI                1.03  "InChI=1S/C12H20N4O3/c13-8-1-2-10(16(7-8)12(18)19)11(17)15-9-3-5-14-6-4-9/h9-10,13-14H,1-7H2,(H,15,17)(H,18,19)/t10-/m0/s1" 
JJT InChIKey         InChI                1.03  ANYQJLWLEZXFBO-JTQLQIEISA-N                                                                                                 
JJT SMILES_CANONICAL CACTVS               3.385 "OC(=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2"                                                                                      
JJT SMILES           CACTVS               3.385 "OC(=O)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2"                                                                                       
JJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O"                                                                                   
JJT SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(=N)CN(C1C(=O)NC2CCNCC2)C(=O)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           JJT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic 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 
JJT "Create component" 2019-03-06 RCSB 
JJT "Initial release"  2019-08-21 RCSB 
JJT "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JJT 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               C05 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
