data_A1ICB
# 
_chem_comp.id                                    A1ICB 
_chem_comp.name                                  "(2S,4S)-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H15 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-21 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        282.723 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     A1ICB 
_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        9FBI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ICB CG   C1  C  0 1 N N S N N N -12.956 25.437 3.453  1.580  0.683  0.303  CG   A1ICB 1  
A1ICB CB   C2  C  0 1 N N N N N N -13.773 26.670 2.747  2.718  -0.238 0.816  CB   A1ICB 2  
A1ICB CA   C3  C  0 1 N N S N Y N -14.989 26.169 2.405  3.972  0.455  0.226  CA   A1ICB 3  
A1ICB C    C4  C  0 1 N N N N Y Y -15.051 25.488 1.064  5.101  -0.533 0.087  C    A1ICB 4  
A1ICB C01  C5  C  0 1 N N N N N N -9.306  20.462 0.561  -3.302 -3.721 -0.176 C01  A1ICB 5  
A1ICB C02  C6  C  0 1 Y N N N N N -9.825  21.804 0.028  -3.308 -2.216 -0.100 C02  A1ICB 6  
A1ICB C03  C7  C  0 1 Y N N N N N -10.329 22.667 0.974  -2.117 -1.527 -0.003 C03  A1ICB 7  
A1ICB C04  C8  C  0 1 Y N N N N N -10.797 23.915 0.605  -2.124 -0.133 0.068  C04  A1ICB 8  
A1ICB C05  C9  C  0 1 Y N N N N N -10.848 24.303 -0.710 -3.340 0.556  0.039  C05  A1ICB 9  
A1ICB C07  C10 C  0 1 Y N N N N N -10.385 23.409 -1.658 -4.525 -0.147 -0.058 C07  A1ICB 10 
A1ICB C08  C11 C  0 1 Y N N N N N -9.882  22.159 -1.309 -4.509 -1.528 -0.133 C08  A1ICB 11 
A1ICB C09  C12 C  0 1 N N N N N N -11.315 24.903 1.690  -0.852 0.612  0.172  C09  A1ICB 12 
A1ICB CD   C13 C  0 1 N N N N N N -13.879 24.718 4.189  2.080  1.107  -1.094 CD   A1ICB 13 
A1ICB N11  N1  N  0 1 N N N N N N -12.457 24.506 2.445  0.319  -0.055 0.199  N11  A1ICB 14 
A1ICB N    N2  N  0 1 N N N Y Y N -15.265 25.150 3.619  3.545  0.939  -1.104 N    A1ICB 15 
A1ICB O10  O1  O  0 1 N N N N N N -10.836 25.969 1.874  -0.861 1.826  0.233  O10  A1ICB 16 
A1ICB O    O2  O  0 1 N N N N Y Y -14.798 26.100 0.065  5.340  -1.030 -0.988 O    A1ICB 17 
A1ICB CL06 CL1 CL 0 0 N N N N N N -11.532 25.897 -1.241 -3.360 2.289  0.127  CL06 A1ICB 18 
A1ICB HG2  H1  H  0 1 N N N N N N -12.141 25.847 4.068  1.465  1.551  0.951  HG2  A1ICB 19 
A1ICB HB2  H2  H  0 1 N N N N N N -13.238 27.019 1.851  2.753  -0.246 1.905  HB2  A1ICB 20 
A1ICB HB3  H3  H  0 1 N N N N N N -13.889 27.505 3.453  2.609  -1.249 0.423  HB3  A1ICB 21 
A1ICB HA   H4  H  0 1 N N N N Y N -15.762 26.950 2.444  4.274  1.292  0.856  HA   A1ICB 22 
A1ICB OXT  OXT O  0 1 N Y N N Y Y -15.313 24.492 1.005  5.841  -0.861 1.158  OXT  A1ICB 23 
A1ICB H011 H6  H  0 0 N N N N N N -8.233  20.547 0.789  -3.354 -4.135 0.831  H011 A1ICB 24 
A1ICB H013 H7  H  0 0 N N N N N N -9.855  20.194 1.476  -4.162 -4.059 -0.753 H013 A1ICB 25 
A1ICB H012 H8  H  0 0 N N N N N N -9.458  19.682 -0.199 -2.385 -4.056 -0.660 H012 A1ICB 26 
A1ICB H031 H9  H  0 0 N N N N N N -10.359 22.368 2.011  -1.181 -2.065 0.019  H031 A1ICB 27 
A1ICB H071 H10 H  0 0 N N N N N N -10.415 23.689 -2.701 -5.465 0.383  -0.084 H071 A1ICB 28 
A1ICB H081 H11 H  0 0 N N N N N N -9.540  21.475 -2.072 -5.438 -2.073 -0.209 H081 A1ICB 29 
A1ICB HD3  H12 H  0 1 N N N N N N -13.725 23.637 4.055  1.629  0.474  -1.858 HD3  A1ICB 30 
A1ICB HD2  H13 H  0 1 N N N N N N -13.804 24.969 5.257  1.823  2.150  -1.279 HD2  A1ICB 31 
A1ICB H111 H14 H  0 0 N N N N N N -12.900 23.623 2.290  0.326  -1.024 0.150  H111 A1ICB 32 
A1ICB H    H15 H  0 1 N Y N Y Y N -15.801 25.604 4.331  4.006  1.805  -1.339 H    A1ICB 33 
A1ICB HXT  HXT H  0 1 N Y N N Y Y -15.306 24.216 0.096  6.555  -1.499 1.019  H1   A1ICB 34 
# 
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 
A1ICB C07  C08  DOUB Y N 1  
A1ICB C07  C05  SING Y N 2  
A1ICB C08  C02  SING Y N 3  
A1ICB CL06 C05  SING N N 4  
A1ICB C05  C04  DOUB Y N 5  
A1ICB C02  C01  SING N N 6  
A1ICB C02  C03  DOUB Y N 7  
A1ICB O    C    DOUB N N 8  
A1ICB C04  C03  SING Y N 9  
A1ICB C04  C09  SING N N 10 
A1ICB C    CA   SING N N 11 
A1ICB C09  O10  DOUB N N 12 
A1ICB C09  N11  SING N N 13 
A1ICB CA   CB   SING N N 14 
A1ICB CA   N    SING N N 15 
A1ICB N11  CG   SING N N 16 
A1ICB CB   CG   SING N N 17 
A1ICB CG   CD   SING N N 18 
A1ICB N    CD   SING N N 19 
A1ICB CG   HG2  SING N N 20 
A1ICB CB   HB2  SING N N 21 
A1ICB CB   HB3  SING N N 22 
A1ICB CA   HA   SING N N 23 
A1ICB C    OXT  SING N N 24 
A1ICB C01  H011 SING N N 25 
A1ICB C01  H013 SING N N 26 
A1ICB C01  H012 SING N N 27 
A1ICB C03  H031 SING N N 28 
A1ICB C07  H071 SING N N 29 
A1ICB C08  H081 SING N N 30 
A1ICB CD   HD3  SING N N 31 
A1ICB CD   HD2  SING N N 32 
A1ICB N11  H111 SING N N 33 
A1ICB N    H    SING N N 34 
A1ICB OXT  HXT  SING N N 35 
# 
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 
A1ICB InChI            InChI                1.06  "InChI=1S/C13H15ClN2O3/c1-7-2-3-10(14)9(4-7)12(17)16-8-5-11(13(18)19)15-6-8/h2-4,8,11,15H,5-6H2,1H3,(H,16,17)(H,18,19)/t8-,11-/m0/s1" 
A1ICB InChIKey         InChI                1.06  CDPJCMBIFVJJSG-KWQFWETISA-N                                                                                                           
A1ICB SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(Cl)c(c1)C(=O)N[C@@H]2CN[C@@H](C2)C(O)=O"                                                                                      
A1ICB SMILES           CACTVS               3.385 "Cc1ccc(Cl)c(c1)C(=O)N[CH]2CN[CH](C2)C(O)=O"                                                                                          
A1ICB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C(=O)N[C@H]2C[C@H](NC2)C(=O)O)Cl"                                                                                        
A1ICB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C(=O)NC2CC(NC2)C(=O)O)Cl"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1ICB 
_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},4~{S})-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-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 
A1ICB "Create component" 2024-05-21 PDBE 
A1ICB "Modify backbone"  2024-09-06 PDBE 
A1ICB "Modify PCM"       2024-09-27 PDBE 
A1ICB "Modify name"      2024-11-25 PDBE 
A1ICB "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ICB 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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               ? 
_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      ? 
# 
