data_CR0
# 
_chem_comp.id                                    CR0 
_chem_comp.name                                  "[2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H21 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               "THR, LEU, GLY" 
_chem_comp.pdbx_synonyms                         "1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (THR-LEU-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-05 
_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                        287.312 
_chem_comp.one_letter_code                       TLG 
_chem_comp.three_letter_code                     CR0 
_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        1S6Z 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
CR0 N1   N1   N 0 1 N N N Y Y N 23.242 27.435 36.145 0.359  -1.696 -1.713 N1   CR0 1  
CR0 CA1  CA1  C 0 1 N N S N Y N 24.192 26.274 36.256 -0.315 -1.898 -0.424 CA1  CR0 2  
CR0 CB1  CB1  C 0 1 N N R N N N 25.100 26.080 34.998 0.483  -2.898 0.417  CB1  CR0 3  
CR0 CG1  CG1  C 0 1 N N N N N N 24.260 25.833 33.756 0.561  -4.236 -0.320 CG1  CR0 4  
CR0 OG1  OG1  O 0 1 N N N N N N 25.926 27.225 34.764 1.803  -2.394 0.630  OG1  CR0 5  
CR0 C1   C1   C 0 1 N N R N Y N 24.982 26.180 37.557 -0.404 -0.564 0.320  C1   CR0 6  
CR0 N2   N2   N 0 1 N N N N Y N 26.232 27.008 37.497 0.927  0.041  0.430  N2   CR0 7  
CR0 N3   N3   N 0 1 N N N N Y N 24.282 26.615 38.761 -1.229 0.383  -0.442 N3   CR0 8  
CR0 C2   C2   C 0 1 N N N N Y N 25.040 27.468 39.574 -0.429 1.430  -0.735 C2   CR0 9  
CR0 O2   O2   O 0 1 N N N N Y N 24.763 27.848 40.683 -0.755 2.420  -1.359 O2   CR0 10 
CR0 CA2  CA2  C 0 1 N N N N Y N 26.287 27.691 38.753 0.913  1.170  -0.167 CA2  CR0 11 
CR0 CA3  CA3  C 0 1 N N N N Y N 22.922 26.226 39.129 -2.638 0.224  -0.811 CA3  CR0 12 
CR0 C3   C3   C 0 1 N N N N Y Y 22.777 24.910 39.829 -3.510 0.804  0.272  C3   CR0 13 
CR0 O3   O3   O 0 1 N N N N Y Y 21.962 24.757 40.702 -3.006 1.300  1.252  O3   CR0 14 
CR0 CB2  CB2  C 0 1 N N N N N N 27.405 28.671 39.094 2.092  2.102  -0.277 CB2  CR0 15 
CR0 CG2  CG2  C 0 1 N N N N N N 28.689 28.654 38.246 3.265  1.537  0.527  CG2  CR0 16 
CR0 CD1  CD1  C 0 1 N N N N N N 28.470 29.184 36.853 3.757  0.245  -0.128 CD1  CR0 17 
CR0 CD2  CD2  C 0 1 N N N N N N 29.761 29.506 39.009 4.403  2.560  0.555  CD2  CR0 18 
CR0 OE1  OE1  O 0 1 N N N N N N 25.581 24.935 37.690 -0.961 -0.764 1.620  OE1  CR0 19 
CR0 H    HN11 H 0 1 N N N Y Y N 22.695 27.500 36.980 1.292  -1.336 -1.581 H    CR0 20 
CR0 H2   HN12 H 0 1 N Y N Y Y N 23.762 28.280 36.021 0.373  -2.549 -2.252 H2   CR0 21 
CR0 HA1  HA1  H 0 1 N N N N Y N 23.546 25.384 36.261 -1.318 -2.287 -0.595 HA1  CR0 22 
CR0 HB1  HB1  H 0 1 N N N N N N 25.733 25.197 35.171 -0.012 -3.040 1.378  HB1  CR0 23 
CR0 HG11 HG11 H 0 0 N N N N N N 24.920 25.700 32.886 1.055  -4.094 -1.281 HG11 CR0 24 
CR0 HG12 HG12 H 0 0 N N N N N N 23.654 24.926 33.898 1.128  -4.948 0.278  HG12 CR0 25 
CR0 HG13 HG13 H 0 0 N N N N N N 23.597 26.694 33.585 -0.447 -4.620 -0.484 HG13 CR0 26 
CR0 HG1  HG1  H 0 1 N N N N N N 26.464 27.076 33.995 2.278  -2.179 -0.184 HG1  CR0 27 
CR0 HA31 HA31 H 0 0 N N N N Y N 22.518 27.005 39.792 -2.829 0.745  -1.749 HA31 CR0 28 
CR0 HA32 HA32 H 0 0 N N N N Y N 22.324 26.183 38.207 -2.864 -0.836 -0.931 HA32 CR0 29 
CR0 HB21 HB21 H 0 0 N N N N N N 26.982 29.683 39.019 2.382  2.199  -1.323 HB21 CR0 30 
CR0 HB22 HB22 H 0 0 N N N N N N 27.702 28.474 40.135 1.819  3.081  0.117  HB22 CR0 31 
CR0 HG2  HG2  H 0 1 N N N N N N 29.054 27.618 38.182 2.940  1.327  1.546  HG2  CR0 32 
CR0 HD11 HD11 H 0 0 N N N N N N 29.417 29.149 36.294 4.167  0.470  -1.113 HD11 CR0 33 
CR0 HD12 HD12 H 0 0 N N N N N N 27.718 28.567 36.340 4.531  -0.206 0.493  HD12 CR0 34 
CR0 HD13 HD13 H 0 0 N N N N N N 28.115 30.224 36.908 2.924  -0.450 -0.232 HD13 CR0 35 
CR0 HD21 HD21 H 0 0 N N N N N N 30.698 29.519 38.433 4.052  3.480  1.022  HD21 CR0 36 
CR0 HD22 HD22 H 0 0 N N N N N N 29.392 30.535 39.131 5.239  2.158  1.128  HD22 CR0 37 
CR0 HD23 HD23 H 0 0 N N N N N N 29.945 29.062 39.999 4.728  2.770  -0.464 HD23 CR0 38 
CR0 HE1  HE1  H 0 1 N N N N N N 26.066 24.902 38.506 -1.044 0.046  2.142  HE1  CR0 39 
CR0 OXT  OXT  O 0 1 N Y N N Y Y ?      ?      ?      -4.846 0.770  0.149  O1   CR0 40 
CR0 HXT  HXT  H 0 1 N Y N N Y Y ?      ?      ?      -5.363 1.154  0.870  H1   CR0 41 
# 
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 
CR0 N1  CA1  SING N N 1  
CR0 N1  H    SING N N 2  
CR0 N1  H2   SING N N 3  
CR0 CA1 CB1  SING N N 4  
CR0 CA1 C1   SING N N 5  
CR0 CA1 HA1  SING N N 6  
CR0 CB1 CG1  SING N N 7  
CR0 CB1 OG1  SING N N 8  
CR0 CB1 HB1  SING N N 9  
CR0 CG1 HG11 SING N N 10 
CR0 CG1 HG12 SING N N 11 
CR0 CG1 HG13 SING N N 12 
CR0 OG1 HG1  SING N N 13 
CR0 C1  N2   SING N N 14 
CR0 C1  N3   SING N N 15 
CR0 C1  OE1  SING N N 16 
CR0 N2  CA2  DOUB N N 17 
CR0 N3  C2   SING N N 18 
CR0 N3  CA3  SING N N 19 
CR0 C2  O2   DOUB N N 20 
CR0 C2  CA2  SING N N 21 
CR0 CA2 CB2  SING N N 22 
CR0 CA3 C3   SING N N 23 
CR0 CA3 HA31 SING N N 24 
CR0 CA3 HA32 SING N N 25 
CR0 C3  O3   DOUB N N 26 
CR0 CB2 CG2  SING N N 27 
CR0 CB2 HB21 SING N N 28 
CR0 CB2 HB22 SING N N 29 
CR0 CG2 CD1  SING N N 30 
CR0 CG2 CD2  SING N N 31 
CR0 CG2 HG2  SING N N 32 
CR0 CD1 HD11 SING N N 33 
CR0 CD1 HD12 SING N N 34 
CR0 CD1 HD13 SING N N 35 
CR0 CD2 HD21 SING N N 36 
CR0 CD2 HD22 SING N N 37 
CR0 CD2 HD23 SING N N 38 
CR0 OE1 HE1  SING N N 39 
CR0 C3  OXT  SING N N 40 
CR0 OXT HXT  SING N N 41 
# 
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 
CR0 SMILES           ACDLabs              10.04 "O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C"                                                                                                
CR0 InChI            InChI                1.06  "InChI=1S/C12H21N3O5/c1-6(2)4-8-11(19)15(5-9(17)18)12(20,14-8)10(13)7(3)16/h6-7,10,16,20H,4-5,13H2,1-3H3,(H,17,18)/t7-,10+,12-/m1/s1" 
CR0 InChIKey         InChI                1.06  FVQZBMYUTGAMMN-INNHCVQGSA-N                                                                                                           
CR0 SMILES_CANONICAL CACTVS               3.385 "CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O"                                                                                
CR0 SMILES           CACTVS               3.385 "CC(C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC(O)=O)C1=O"                                                                                     
CR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H]([C@]1(N=C(C(=O)N1CC(=O)O)CC(C)C)O)N)O"                                                                                 
CR0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1=NC(N(C1=O)CC(=O)O)(C(C(C)O)N)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 
CR0 "SYSTEMATIC NAME" ACDLabs              10.04 "[(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde"            
CR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{R})-2-[(1~{S},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-(2-methylpropyl)-2-oxidanyl-5-oxidanylidene-imidazol-1-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 CR0 "1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE" ? ? 
2 CR0 "CHROMOPHORE (THR-LEU-GLY)"                                                                      ? ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CR0 "Create component"   2004-02-05 RCSB 
CR0 "Modify descriptor"  2011-06-04 RCSB 
CR0 "Modify synonyms"    2020-06-05 PDBE 
CR0 "Modify backbone"    2023-11-03 PDBE 
CR0 "Other modification" 2024-06-28 PDBE 
CR0 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CR0 
_pdbx_chem_comp_pcm.modified_residue_id                "THR, LEU, GLY" 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and 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      ? 
# 
