data_CLV
# 
_chem_comp.id                                    CLV 
_chem_comp.name                                  "{(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               "ALA, PHE, GLY" 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (ALA-PHE-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-22 
_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                        185.181 
_chem_comp.one_letter_code                       AFG 
_chem_comp.three_letter_code                     CLV 
_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        2HGY 
_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 
CLV N1   N1   N 0 1 N N N Y Y N 24.130 27.040 1.110  2.396  0.480  1.367  N1   CLV 1  
CLV CA1  CA1  C 0 1 N N S Y N N 25.115 26.042 1.502  1.776  1.251  0.282  CA1  CLV 2  
CLV CB1  CB1  C 0 1 N N N N N N 26.120 25.681 0.430  2.868  1.904  -0.568 CB1  CLV 3  
CLV C1   C1   C 0 1 N N S Y N N 25.802 26.549 2.776  0.938  0.318  -0.593 C1   CLV 4  
CLV N2   N2   N 0 1 N N N Y N N 27.028 27.000 2.846  1.753  -0.814 -1.047 N2   CLV 5  
CLV N3   N3   N 0 1 N N N Y N N 25.175 26.633 4.010  -0.165 -0.254 0.191  N3   CLV 6  
CLV C2   C2   C 0 1 N N N Y N N 26.094 27.165 4.903  0.016  -1.591 0.179  C2   CLV 7  
CLV O2   O2   O 0 1 N N N Y N N 25.841 27.353 6.091  -0.698 -2.409 0.723  O2   CLV 8  
CLV CA2  CA2  C 0 1 N N N Y N N 27.262 27.386 4.137  1.232  -1.894 -0.610 CA2  CLV 9  
CLV CA3  CA3  C 0 1 N N N Y N N 23.810 26.369 4.422  -1.245 0.481  0.854  CA3  CLV 10 
CLV C3   C3   C 0 1 N N N Y N Y 23.542 24.931 4.903  -2.404 0.637  -0.097 C3   CLV 11 
CLV O3   O3   O 0 1 N N N Y N Y 22.589 24.736 5.719  -2.335 0.181  -1.214 O3   CLV 12 
CLV OXT  OXT  O 0 1 N Y N Y N Y 24.329 23.994 4.457  -3.513 1.283  0.297  OXT  CLV 13 
CLV H    HN11 H 0 0 N N N Y Y N 23.904 27.613 1.898  2.956  1.074  1.960  HN11 CLV 14 
CLV H2   HN12 H 0 0 N Y N Y Y N 24.506 27.610 0.380  1.699  -0.013 1.905  HN12 CLV 15 
CLV HA1  HA1  H 0 1 N N N Y N N 24.584 25.095 1.681  1.135  2.024  0.706  HA1  CLV 16 
CLV HB11 HB11 H 0 0 N N N N N N 25.607 25.593 -0.539 3.509  1.131  -0.993 HB11 CLV 17 
CLV HB12 HB12 H 0 0 N N N N N N 26.888 26.466 0.369  2.408  2.477  -1.374 HB12 CLV 18 
CLV HB13 HB13 H 0 0 N N N N N N 26.595 24.721 0.681  3.465  2.569  0.055  HB13 CLV 19 
CLV H1   H1   H 0 1 N N N Y N N 25.511 25.963 1.892  0.545  0.863  -1.452 H1   CLV 20 
CLV HA2  HA2  H 0 1 N N N Y N N 28.189 27.794 4.511  1.621  -2.885 -0.789 HA2  CLV 21 
CLV HA31 HA31 H 0 0 N N N Y N N 23.575 27.049 5.254  -1.571 -0.069 1.737  HA31 CLV 22 
CLV HA32 HA32 H 0 0 N N N Y N N 23.182 26.521 3.532  -0.885 1.466  1.152  HA32 CLV 23 
CLV HXT  HXT  H 0 1 N Y N Y N Y 24.076 23.160 4.836  -4.230 1.357  -0.348 HXT  CLV 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 
CLV N1  CA1  SING N N 1  
CLV N1  H    SING N N 2  
CLV N1  H2   SING N N 3  
CLV CA1 CB1  SING N N 4  
CLV CA1 C1   SING N N 5  
CLV CA1 HA1  SING N N 6  
CLV CB1 HB11 SING N N 7  
CLV CB1 HB12 SING N N 8  
CLV CB1 HB13 SING N N 9  
CLV C1  N2   SING N N 10 
CLV C1  N3   SING N N 11 
CLV C1  H1   SING N N 12 
CLV N2  CA2  DOUB N N 13 
CLV N3  CA3  SING N N 14 
CLV N3  C2   SING N N 15 
CLV C2  CA2  SING N N 16 
CLV C2  O2   DOUB N N 17 
CLV CA2 HA2  SING N N 18 
CLV CA3 C3   SING N N 19 
CLV CA3 HA31 SING N N 20 
CLV CA3 HA32 SING N N 21 
CLV C3  OXT  SING N N 22 
CLV C3  O3   DOUB N N 23 
CLV 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 
CLV SMILES           ACDLabs              10.04 "O=C1C=NC(N1CC(=O)O)C(N)C"                                                                     
CLV SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)[C@H]1N=CC(=O)N1CC(O)=O"                                                             
CLV SMILES           CACTVS               3.341 "C[CH](N)[CH]1N=CC(=O)N1CC(O)=O"                                                               
CLV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C1N=CC(=O)N1CC(=O)O)N"                                                                
CLV SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C1N=CC(=O)N1CC(=O)O)N"                                                                     
CLV InChI            InChI                1.03  "InChI=1S/C7H11N3O3/c1-4(8)7-9-2-5(11)10(7)3-6(12)13/h2,4,7H,3,8H2,1H3,(H,12,13)/t4-,7-/m0/s1" 
CLV InChIKey         InChI                1.03  BWZRMBUNAOJHOY-FFWSUHOLSA-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 
CLV "SYSTEMATIC NAME" ACDLabs              10.04 "{(2S)-2-[(1S)-1-aminoethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid" 
CLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(1S)-1-aminoethyl]-5-oxo-2H-imidazol-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 
CLV "Create component"  2007-03-22 RCSB 
CLV "Modify descriptor" 2011-06-04 RCSB 
CLV "Modify synonyms"   2020-06-05 PDBE 
CLV "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      CLV 
_pdbx_chem_comp_synonyms.name         "CHROMOPHORE (ALA-PHE-GLY)" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
