data_A1ICC
# 
_chem_comp.id                                    A1ICC 
_chem_comp.name                                  "(2S,4S)-4-(isoquinolin-1-ylcarbonylamino)pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H15 N3 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                        285.298 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     A1ICC 
_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        9FBL 
_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 
A1ICC CA  C1  C 0 1 N N S N Y N 35.144 2.278  50.705 4.215  -0.611 0.006  CA  A1ICC 1  
A1ICC O   O1  O 0 1 N N N N Y Y 35.679 1.744  48.437 4.922  1.533  0.682  O   A1ICC 2  
A1ICC CB  C2  C 0 1 N N N N N N 33.928 1.718  50.935 3.077  -0.561 -1.035 CB  A1ICC 3  
A1ICC C   C3  C 0 1 N N N N Y Y 35.303 2.596  49.174 5.076  0.621  -0.096 C   A1ICC 4  
A1ICC CG  C4  C 0 1 N N S N N N 32.905 2.964  51.240 1.854  -1.175 -0.323 CG  A1ICC 5  
A1ICC C30 C5  C 0 1 N N N N N N 31.176 2.850  49.384 -0.508 -0.609 -0.133 C30 A1ICC 6  
A1ICC C32 C6  C 0 1 Y N N N N N 30.584 3.416  48.060 -1.604 0.382  -0.045 C32 A1ICC 7  
A1ICC C34 C7  C 0 1 Y N N N N N 29.440 5.141  46.992 -2.264 2.598  0.130  C34 A1ICC 8  
A1ICC C35 C8  C 0 1 Y N N N N N 29.519 4.478  45.778 -3.595 2.286  0.122  C35 A1ICC 9  
A1ICC C36 C9  C 0 1 Y N N N N N 30.174 3.207  45.720 -3.973 0.935  0.036  C36 A1ICC 10 
A1ICC C37 C10 C 0 1 Y N N N N N 30.276 2.495  44.498 -5.318 0.535  0.023  C37 A1ICC 11 
A1ICC C38 C11 C 0 1 Y N N N N N 30.920 1.256  44.467 -5.622 -0.791 -0.063 C38 A1ICC 12 
A1ICC C39 C12 C 0 1 Y N N N N N 31.464 0.717  45.644 -4.617 -1.754 -0.136 C39 A1ICC 13 
A1ICC C40 C13 C 0 1 Y N N N N N 31.364 1.411  46.837 -3.301 -1.398 -0.153 C40 A1ICC 14 
A1ICC C41 C14 C 0 1 Y N N N N N 30.705 2.678  46.870 -2.951 -0.045 -0.055 C41 A1ICC 15 
A1ICC CD  C15 C 0 1 N N N N N N 33.630 3.940  51.846 2.356  -1.545 1.089  CD  A1ICC 16 
A1ICC N29 N1  N 0 1 N N N N N N 32.326 3.489  49.967 0.770  -0.193 -0.236 N29 A1ICC 17 
A1ICC N33 N2  N 0 1 Y N N N N N 29.959 4.613  48.086 -1.327 1.671  0.049  N33 A1ICC 18 
A1ICC N   N3  N 0 1 N N N Y Y N 35.154 3.586  51.592 3.520  -0.650 1.319  N   A1ICC 19 
A1ICC O31 O2  O 0 1 N N N N N N 30.698 1.920  49.898 -0.761 -1.797 -0.111 O31 A1ICC 20 
A1ICC HA  H1  H 0 1 N N N N Y N 35.969 1.624  51.024 4.817  -1.509 -0.132 HA  A1ICC 21 
A1ICC HB2 H2  H 0 1 N N N N N N 33.593 1.156  50.051 2.870  0.471  -1.320 HB2 A1ICC 22 
A1ICC HB3 H3  H 0 1 N N N N N N 33.976 1.043  51.802 3.340  -1.151 -1.913 HB3 A1ICC 23 
A1ICC OXT OXT O 0 1 N Y N N Y Y 35.083 3.537  48.812 6.015  0.706  -1.051 OXT A1ICC 24 
A1ICC HG2 H5  H 0 1 N N N N N N 32.099 2.590  51.889 1.517  -2.067 -0.850 HG2 A1ICC 25 
A1ICC H6  H6  H 0 1 N N N N N N 28.948 6.101  47.045 -1.970 3.635  0.205  H6  A1ICC 26 
A1ICC H7  H7  H 0 1 N N N N N N 29.092 4.915  44.887 -4.342 3.062  0.190  H7  A1ICC 27 
A1ICC H8  H8  H 0 1 N N N N N N 29.857 2.910  43.593 -6.106 1.271  0.079  H8  A1ICC 28 
A1ICC H9  H9  H 0 1 N N N N N N 31.000 0.712  43.537 -6.656 -1.100 -0.073 H9  A1ICC 29 
A1ICC H10 H10 H 0 1 N N N N N N 31.962 -0.241 45.618 -4.886 -2.798 -0.203 H10 A1ICC 30 
A1ICC H11 H11 H 0 1 N N N N N N 31.783 0.996  47.741 -2.534 -2.156 -0.210 H11 A1ICC 31 
A1ICC HD2 H12 H 0 1 N N N N N N 33.389 4.920  51.409 1.580  -1.356 1.831  HD2 A1ICC 32 
A1ICC HD3 H13 H 0 1 N N N N N N 33.418 3.957  52.925 2.666  -2.589 1.121  HD3 A1ICC 33 
A1ICC H14 H14 H 0 1 N N N N N N 32.737 4.284  49.520 0.971  0.755  -0.253 H14 A1ICC 34 
A1ICC H   H15 H 0 1 N Y N Y Y N 35.622 3.416  52.459 4.124  -1.020 2.037  H   A1ICC 35 
A1ICC HXT HXT H 0 1 N Y N N Y Y 35.232 3.559  47.874 6.543  1.516  -1.077 H1  A1ICC 36 
# 
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 
A1ICC C38 C37 DOUB Y N 1  
A1ICC C38 C39 SING Y N 2  
A1ICC C37 C36 SING Y N 3  
A1ICC C39 C40 DOUB Y N 4  
A1ICC C36 C35 DOUB Y N 5  
A1ICC C36 C41 SING Y N 6  
A1ICC C35 C34 SING Y N 7  
A1ICC C40 C41 SING Y N 8  
A1ICC C41 C32 DOUB Y N 9  
A1ICC C34 N33 DOUB Y N 10 
A1ICC C32 N33 SING Y N 11 
A1ICC C32 C30 SING N N 12 
A1ICC O   C   DOUB N N 13 
A1ICC C   CA  SING N N 14 
A1ICC C30 O31 DOUB N N 15 
A1ICC C30 N29 SING N N 16 
A1ICC N29 CG  SING N N 17 
A1ICC CA  CB  SING N N 18 
A1ICC CA  N   SING N N 19 
A1ICC CB  CG  SING N N 20 
A1ICC CG  CD  SING N N 21 
A1ICC N   CD  SING N N 22 
A1ICC CA  HA  SING N N 23 
A1ICC CB  HB2 SING N N 24 
A1ICC CB  HB3 SING N N 25 
A1ICC C   OXT SING N N 26 
A1ICC CG  HG2 SING N N 27 
A1ICC C34 H6  SING N N 28 
A1ICC C35 H7  SING N N 29 
A1ICC C37 H8  SING N N 30 
A1ICC C38 H9  SING N N 31 
A1ICC C39 H10 SING N N 32 
A1ICC C40 H11 SING N N 33 
A1ICC CD  HD2 SING N N 34 
A1ICC CD  HD3 SING N N 35 
A1ICC N29 H14 SING N N 36 
A1ICC N   H   SING N N 37 
A1ICC OXT HXT SING N N 38 
# 
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 
A1ICC InChI            InChI                1.06  "InChI=1S/C15H15N3O3/c19-14(18-10-7-12(15(20)21)17-8-10)13-11-4-2-1-3-9(11)5-6-16-13/h1-6,10,12,17H,7-8H2,(H,18,19)(H,20,21)/t10-,12-/m0/s1" 
A1ICC InChIKey         InChI                1.06  YSZQDCGERCFDSB-JQWIXIFHSA-N                                                                                                                  
A1ICC SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1C[C@@H](CN1)NC(=O)c2nccc3ccccc23"                                                                                              
A1ICC SMILES           CACTVS               3.385 "OC(=O)[CH]1C[CH](CN1)NC(=O)c2nccc3ccccc23"                                                                                                  
A1ICC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccnc2C(=O)N[C@H]3C[C@H](NC3)C(=O)O"                                                                                              
A1ICC SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccnc2C(=O)NC3CC(NC3)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ICC 
_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-(isoquinolin-1-ylcarbonylamino)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 
A1ICC "Create component" 2024-05-21 PDBE 
A1ICC "Modify backbone"  2024-09-06 PDBE 
A1ICC "Modify PCM"       2024-09-27 PDBE 
A1ICC "Modify name"      2024-11-25 PDBE 
A1ICC "Initial release"  2025-06-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ICC 
_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      ? 
# 
