data_CR5
# 
_chem_comp.id                                    CR5 
_chem_comp.name                                  "(2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H10 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2003-09-22 
_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                        204.161 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     CR5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QYQ 
_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 
CR5 N1   N    N 0 1 N N N Y Y N 2.575  3.968 0.506  -1.425 0.798  -1.212 N    CR5 1  
CR5 CA1  CA1  C 0 1 N N N Y N N 1.794  5.131 0.967  -0.415 0.988  -0.227 CA1  CR5 2  
CR5 C1   C1   C 0 1 N N R Y N N 0.845  5.200 2.105  -1.012 1.667  1.003  C1   CR5 3  
CR5 N2   N2   N 0 1 N N N Y N N -0.328 4.317 2.207  -2.082 0.851  1.567  N2   CR5 4  
CR5 N3   N3   N 1 1 N N N Y N N 1.316  4.795 3.428  0.022  1.681  2.100  N3   CR5 5  
CR5 C2   C2   C 0 1 N N N Y N N 0.568  4.146 4.285  -0.415 0.978  3.074  C2   CR5 6  
CR5 O2   O2   O 0 1 N N N Y N N 0.725  3.775 5.615  0.240  0.769  4.196  O2   CR5 7  
CR5 CA2  CA2  C 0 1 N N N Y N N -0.583 3.770 3.469  -1.764 0.390  2.827  CA2  CR5 8  
CR5 CA3  CA3  C 0 1 N N N Y N N 2.710  5.195 3.945  1.269  2.452  2.000  CA3  CR5 9  
CR5 C3   C    C 0 1 N N N Y N Y 2.929  6.281 4.705  1.033  3.856  2.532  C    CR5 10 
CR5 O3   O3   O 0 1 N N N Y N Y 3.690  6.376 5.586  2.052  4.480  2.428  O3   CR5 11 
CR5 O4   O4   O 0 1 N N N N N N 0.280  6.555 2.131  -1.565 2.918  0.613  O4   CR5 12 
CR5 O5   O5   O 0 1 N N N N N N -1.567 3.106 3.819  -2.356 -0.307 3.618  O5   CR5 13 
CR5 OXT  OXT  O 0 1 N Y N Y N Y ?      ?     ?      0.633  3.789  3.895  OXT  CR5 14 
CR5 H    HN1  H 0 1 N N N Y Y N 3.227  3.920 -0.276 -2.019 1.574  -1.484 HN1  CR5 15 
CR5 H2   HN2A H 0 0 N Y N Y Y N 1.895  3.224 0.344  -1.688 -0.142 -1.492 HN2A CR5 16 
CR5 HA1  HA11 H 0 0 N N N Y N N 2.536  5.943 1.143  -0.015 0.026  0.067  HA11 CR5 17 
CR5 HA2  HA12 H 0 0 N N N Y N N 1.224  5.485 0.076  0.367  1.617  -0.632 HA12 CR5 18 
CR5 HN2  HN2  H 0 1 N N N Y N N -0.945 4.091 1.427  -2.954 0.648  1.090  HN2  CR5 19 
CR5 HO2  HO2  H 0 1 N N N Y N N 0.182  3.304 6.236  -0.326 0.847  4.999  HO2  CR5 20 
CR5 HA31 HA31 H 0 0 N N N Y N N 3.125  4.317 4.492  1.556  2.453  0.944  HA31 CR5 21 
CR5 HA32 HA32 H 0 0 N N N Y N N 3.384  5.267 3.060  2.023  1.911  2.581  HA32 CR5 22 
CR5 HO4  HO4  H 0 1 N N N N N N -0.327 6.599 2.859  -1.209 3.118  -0.267 HO4  CR5 23 
CR5 HXT  HXT  H 0 1 N Y N Y N Y 0.154  0.767 0.537  1.306  4.282  4.411  HXT  CR5 24 
# 
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 
CR5 N1  CA1  SING N N 1  
CR5 N1  H    SING N N 2  
CR5 N1  H2   SING N N 3  
CR5 CA1 C1   SING N N 4  
CR5 CA1 HA1  SING N N 5  
CR5 CA1 HA2  SING N N 6  
CR5 C1  N2   SING N N 7  
CR5 C1  N3   SING N N 8  
CR5 C1  O4   SING N N 9  
CR5 N2  CA2  SING N N 10 
CR5 N2  HN2  SING N N 11 
CR5 N3  C2   DOUB N N 12 
CR5 N3  CA3  SING N N 13 
CR5 C2  O2   SING N N 14 
CR5 C2  CA2  SING N N 15 
CR5 O2  HO2  SING N N 16 
CR5 CA2 O5   DOUB N N 17 
CR5 CA3 C3   SING N N 18 
CR5 CA3 HA31 SING N N 19 
CR5 CA3 HA32 SING N N 20 
CR5 C3  O3   DOUB N N 21 
CR5 C3  OXT  SING N N 22 
CR5 O4  HO4  SING N N 23 
CR5 OXT HXT  SING N N 24 
# 
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 
CR5 SMILES           ACDLabs              10.04 "O=C1C(O)=[N+](CC(=O)O)C(O)(N1)CN"                                                                 
CR5 SMILES_CANONICAL CACTVS               3.341 "NC[C@@]1(O)NC(=O)C(=[N+]1CC(O)=O)O"                                                               
CR5 SMILES           CACTVS               3.341 "NC[C]1(O)NC(=O)C(=[N+]1CC(O)=O)O"                                                                 
CR5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)[N+]1=C(C(=O)N[C@@]1(CN)O)O"                                                             
CR5 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)[N+]1=C(C(=O)NC1(CN)O)O"                                                                 
CR5 InChI            InChI                1.03  "InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1" 
CR5 InChIKey         InChI                1.03  IMYOMVNQPPPJHU-ZCFIWIBFSA-O                                                                        
# 
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 
CR5 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium" 
CR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2R)-2-(aminomethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium-1-yl]ethanoic 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 
CR5 "Create component"  2003-09-22 RCSB 
CR5 "Modify descriptor" 2011-06-04 RCSB 
CR5 "Modify backbone"   2023-11-03 PDBE 
CR5 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CR5 
_pdbx_chem_comp_pcm.modified_residue_id                "GLY, GLY, GLY" 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_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      ? 
# 
