data_CJO
# 
_chem_comp.id                                    CJO 
_chem_comp.name                                  "[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H21 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               "GLY, TYR, GLY" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-19 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        323.344 
_chem_comp.one_letter_code                       GYG 
_chem_comp.three_letter_code                     CJO 
_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        2QT2 
_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.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 
CJO N1   N1   N 0 1 N N N Y Y N 23.979 3.894 33.780 0.823  1.948  -1.611 N1   CJO 1  
CJO CA1  CA1  C 0 1 N N R Y N N 24.980 4.936 33.406 1.525  2.094  -0.329 CA1  CJO 2  
CJO CB1  CB1  C 0 1 N N R N N N 25.856 5.331 34.583 0.822  3.155  0.520  CB1  CJO 3  
CJO CG1  CG1  C 0 1 N N N N N N 25.095 5.968 35.646 0.722  4.459  -0.274 CG1  CJO 4  
CJO OG1  OG1  O 0 1 N N N N N N 26.678 4.239 34.945 -0.491 2.702  0.857  OG1  CJO 5  
CJO C1   C1   C 0 1 N N R Y N N 25.718 4.332 32.237 1.514  0.757  0.414  C1   CJO 6  
CJO N2   N2   N 0 1 N N N Y N N 26.891 3.647 32.297 0.127  0.252  0.534  N2   CJO 7  
CJO N3   N3   N 0 1 N N N Y N N 25.331 4.383 30.982 2.252  -0.254 -0.354 N3   CJO 8  
CJO C2   C2   C 0 1 N N N Y N N 26.210 3.745 30.151 1.381  -1.056 -0.998 C2   CJO 9  
CJO O2   O2   O 0 1 N N N Y N N 26.079 3.647 28.958 1.674  -1.985 -1.721 O2   CJO 10 
CJO CA2  CA2  C 0 1 N N R Y N N 27.145 3.306 30.975 -0.025 -0.604 -0.667 CA2  CJO 11 
CJO CA3  CA3  C 0 1 N N N Y N N 24.144 5.018 30.506 3.711  -0.372 -0.412 CA3  CJO 12 
CJO C3   C3   C 0 1 N N N Y N Y 24.531 6.524 30.558 4.185  -1.283 0.691  C3   CJO 13 
CJO OXT  OXT  O 0 1 N Y N Y N Y 25.667 6.861 31.051 5.495  -1.540 0.832  OXT  CJO 14 
CJO CB2  CB2  C 0 1 N N N N N N 28.520 3.226 30.774 -0.912 -1.810 -0.352 CB2  CJO 15 
CJO CG2  CG2  C 0 1 Y N N N N N 29.526 2.515 31.365 -2.325 -1.345 -0.110 CG2  CJO 16 
CJO CD1  CD1  C 0 1 Y N N N N N 29.822 2.567 32.713 -3.213 -1.259 -1.166 CD1  CJO 17 
CJO CD2  CD2  C 0 1 Y N N N N N 30.306 1.683 30.562 -2.732 -1.010 1.168  CD2  CJO 18 
CJO CE1  CE1  C 0 1 Y N N N N N 30.867 1.811 33.268 -4.509 -0.833 -0.947 CE1  CJO 19 
CJO CE2  CE2  C 0 1 Y N N N N N 31.344 0.925 31.078 -4.027 -0.584 1.392  CE2  CJO 20 
CJO CZ   CZ   C 0 1 Y N N N N N 31.615 1.005 32.429 -4.919 -0.491 0.333  CZ   CJO 21 
CJO OH   OH   O 0 1 N N N N N N 32.652 0.243 32.903 -6.193 -0.072 0.551  OH   CJO 22 
CJO O3   O3   O 0 1 N N N Y N Y 23.720 7.413 30.111 3.386  -1.783 1.447  O3   CJO 23 
CJO H    HN1  H 0 1 N N N Y Y N 23.755 3.343 32.976 -0.135 1.665  -1.468 HN1  CJO 24 
CJO H2   HN1A H 0 0 N Y N Y Y N 24.361 3.305 34.492 0.872  2.800  -2.149 HN1A CJO 25 
CJO HA1  HA1  H 0 1 N N N Y N N 24.527 5.897 33.119 2.555  2.400  -0.512 HA1  CJO 26 
CJO HB1  HB1  H 0 1 N N N N N N 26.554 6.131 34.297 1.392  3.328  1.432  HB1  CJO 27 
CJO HG1  HG1  H 0 1 N N N N N N 25.746 6.129 36.518 0.152  4.287  -1.186 HG1  CJO 28 
CJO HG1A HG1A H 0 0 N N N N N N 24.711 6.936 35.292 0.221  5.215  0.331  HG1A CJO 29 
CJO HG1B HG1B H 0 0 N N N N N N 24.253 5.321 35.932 1.723  4.805  -0.531 HG1B CJO 30 
CJO HOG1 HOG1 H 0 0 N N N N N N 26.862 3.712 34.176 -1.056 2.528  0.092  HOG1 CJO 31 
CJO HA2  HA2  H 0 1 N N N Y N N 26.954 2.285 30.614 -0.443 -0.029 -1.493 HA2  CJO 32 
CJO HA31 HA3  H 0 1 N N N Y N N 23.885 4.695 29.487 4.004  -0.785 -1.377 HA3  CJO 33 
CJO HA32 HA3A H 0 0 N N N Y N N 23.250 4.775 31.098 4.160  0.613  -0.287 HA3A CJO 34 
CJO HXT  HOXT H 0 0 N Y N Y N Y 25.761 7.806 31.015 5.751  -2.131 1.554  HOXT CJO 35 
CJO HB2  HB2  H 0 1 N N N N N N 28.579 2.881 29.731 -0.896 -2.503 -1.194 HB2  CJO 36 
CJO HB2A HB2A H 0 0 N N N N N N 28.767 4.193 31.236 -0.538 -2.314 0.540  HB2A CJO 37 
CJO HD1  HD1  H 0 1 N N N N N N 29.235 3.205 33.357 -2.894 -1.525 -2.163 HD1  CJO 38 
CJO HD2  HD2  H 0 1 N N N N N N 30.094 1.628 29.504 -2.038 -1.082 1.992  HD2  CJO 39 
CJO HE1  HE1  H 0 1 N N N N N N 31.082 1.858 34.325 -5.202 -0.765 -1.773 HE1  CJO 40 
CJO HE2  HE2  H 0 1 N N N N N N 31.930 0.284 30.436 -4.345 -0.323 2.391  HE2  CJO 41 
CJO HOH  HOH  H 0 1 N N N N N N 33.264 0.067 32.198 -6.311 0.885  0.477  HOH  CJO 42 
CJO HC1  HC1  H 0 1 N N N Y N N 25.206 4.750 33.116 1.957  0.874  1.403  HC1  CJO 43 
CJO HN2  HN2  H 0 1 N N N Y N N 27.624 4.212 32.675 0.010  -0.286 1.379  HN2  CJO 44 
# 
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 
CJO CA1 N1   SING N N 1  
CJO N1  H    SING N N 2  
CJO N1  H2   SING N N 3  
CJO C1  CA1  SING N N 4  
CJO CA1 CB1  SING N N 5  
CJO CA1 HA1  SING N N 6  
CJO CB1 OG1  SING N N 7  
CJO CB1 CG1  SING N N 8  
CJO CB1 HB1  SING N N 9  
CJO CG1 HG1  SING N N 10 
CJO CG1 HG1A SING N N 11 
CJO CG1 HG1B SING N N 12 
CJO OG1 HOG1 SING N N 13 
CJO N3  C1   SING N N 14 
CJO C1  N2   SING N N 15 
CJO CA2 N2   SING N N 16 
CJO C2  N3   SING N N 17 
CJO CA3 N3   SING N N 18 
CJO O2  C2   DOUB N N 19 
CJO C2  CA2  SING N N 20 
CJO CB2 CA2  SING N N 21 
CJO CA2 HA2  SING N N 22 
CJO CA3 C3   SING N N 23 
CJO CA3 HA31 SING N N 24 
CJO CA3 HA32 SING N N 25 
CJO O3  C3   DOUB N N 26 
CJO C3  OXT  SING N N 27 
CJO OXT HXT  SING N N 28 
CJO CB2 CG2  SING N N 29 
CJO CB2 HB2  SING N N 30 
CJO CB2 HB2A SING N N 31 
CJO CD2 CG2  DOUB Y N 32 
CJO CG2 CD1  SING Y N 33 
CJO CD1 CE1  DOUB Y N 34 
CJO CD1 HD1  SING N N 35 
CJO CD2 CE2  SING Y N 36 
CJO CD2 HD2  SING N N 37 
CJO CZ  CE1  SING Y N 38 
CJO CE1 HE1  SING N N 39 
CJO CE2 CZ   DOUB Y N 40 
CJO CE2 HE2  SING N N 41 
CJO CZ  OH   SING N N 42 
CJO OH  HOH  SING N N 43 
CJO C1  HC1  SING N N 44 
CJO N2  HN2  SING N N 45 
# 
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 
CJO SMILES           ACDLabs              10.04 "O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)C(O)C"                                                                                                                    
CJO SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                  
CJO SMILES           CACTVS               3.341 "C[CH](O)[CH](N)[CH]1N[CH](Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                                        
CJO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C1N[C@@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O"                                                                                                      
CJO SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C1NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)O"                                                                                                                    
CJO InChI            InChI                1.03  "InChI=1S/C15H21N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13-14,17,19-20H,6-7,16H2,1H3,(H,21,22)/t8-,11-,13+,14?/m1/s1" 
CJO InChIKey         InChI                1.03  BZMNQTKYDIZOBE-CZVDBWHYSA-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 
CJO "SYSTEMATIC NAME" ACDLabs              10.04 "[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid"            
CJO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4R)-2-[(1R,2R)-1-amino-2-hydroxy-propyl]-4-[(4-hydroxyphenyl)methyl]-5-oxo-imidazolidin-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 
CJO "Create component"     2008-12-19 RCSB 
CJO "Modify aromatic_flag" 2011-06-04 RCSB 
CJO "Modify descriptor"    2011-06-04 RCSB 
CJO "Modify backbone"      2023-11-03 PDBE 
# 
