data_2P6
# 
_chem_comp.id                                    2P6 
_chem_comp.name                                  "(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-15 
_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                        339.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2P6 
_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        ? 
_chem_comp.pdbx_subcomponent_list                "CLT PRO QEJ" 
_chem_comp.pdbx_processing_site                  EBI 
_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_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 
2P6 C17  C17  C 0 1 N N N N N N 42.931 38.109 86.857 -1.710 1.434  0.338  CA   CLT 1  
2P6 C18  C18  C 0 1 N N N N N N 44.361 38.383 86.390 -2.841 0.471  -0.030 CB1  CLT 2  
2P6 C19  C19  C 0 1 N N N N N N 45.399 38.262 87.490 -4.152 0.963  0.586  CG   CLT 3  
2P6 C20  C20  C 0 1 Y N N N N N 45.492 36.880 88.115 -5.265 0.014  0.224  CD   CLT 4  
2P6 C21  C21  C 0 1 Y N N N N N 45.372 36.746 89.504 -5.551 -1.060 1.045  CE1  CLT 5  
2P6 C25  C25  C 0 1 Y N N N N N 45.735 35.739 87.341 -6.003 0.222  -0.926 CE2  CLT 6  
2P6 C22  C22  C 0 1 Y N N N N N 45.475 35.490 90.106 -6.572 -1.931 0.713  CZ1  CLT 7  
2P6 C24  C24  C 0 1 Y N N N N N 45.861 34.484 87.949 -7.024 -0.649 -1.258 CZ2  CLT 8  
2P6 C23  C23  C 0 1 Y N N N N N 45.722 34.358 89.329 -7.307 -1.727 -0.440 CH   CLT 9  
2P6 C15  C15  C 0 1 N N N N N N 42.019 37.757 85.686 -0.419 0.950  -0.269 CB2  CLT 10 
2P6 O16  O16  O 0 1 N N N N N N 42.448 37.794 84.546 -0.404 -0.067 -0.931 OG1  CLT 11 
2P6 N14  N14  N 0 1 N N N N N N 40.749 37.407 85.983 0.719  1.645  -0.077 N    PRO 12 
2P6 C10  C10  C 0 1 N N S N N N 39.815 37.039 84.927 2.042  1.287  -0.609 CA   PRO 13 
2P6 C8   C8   C 0 1 N N N N N N 39.510 38.162 83.955 2.449  -0.071 -0.100 C    PRO 14 
2P6 O9   O9   O 0 1 N N N N N N 39.600 39.332 84.296 1.704  -0.694 0.627  O    PRO 15 
2P6 C11  C11  C 0 1 N N N N N N 38.533 36.620 85.633 3.040  2.355  -0.112 CB   PRO 16 
2P6 C12  C12  C 0 1 N N N N N N 38.886 36.500 87.091 2.329  2.940  1.137  CG   PRO 17 
2P6 C13  C13  C 0 1 N N N N N N 40.155 37.313 87.323 0.842  2.894  0.696  CD   PRO 18 
2P6 C1   C1   C 0 1 N N N N N N 37.342 38.835 81.980 4.306  -1.934 1.436  C1   QEJ 19 
2P6 N2   N2   N 0 1 N N N N N N 36.226 38.650 82.303 4.417  -1.958 2.566  N2   QEJ 20 
2P6 C3   C3   C 0 1 N N S N N N 38.778 38.751 81.693 4.161  -1.902 -0.029 CA   QEJ 21 
2P6 C4   C4   C 0 1 N N N N N N 38.958 37.900 80.441 5.540  -2.085 -0.697 CB   QEJ 22 
2P6 C5   C5   C 0 1 N N N N N N 38.573 36.494 80.844 5.470  -1.117 -1.908 CG   QEJ 23 
2P6 C6   C6   C 0 1 N N N N N N 38.991 36.385 82.294 4.638  0.052  -1.325 CD   QEJ 24 
2P6 N7   N7   N 0 1 N N N N N N 39.138 37.781 82.729 3.641  -0.594 -0.452 N    QEJ 25 
2P6 H17  H17  H 0 1 N N N N N N 42.540 39.007 87.357 -1.941 2.428  -0.046 HA1  CLT 26 
2P6 H17A H17A H 0 0 N N N N N N 42.942 37.269 87.567 -1.608 1.478  1.422  HA2  CLT 27 
2P6 H18  H18  H 0 1 N N N N N N 44.611 37.663 85.597 -2.943 0.428  -1.115 HB11 CLT 28 
2P6 H18A H18A H 0 0 N N N N N N 44.403 39.405 85.984 -2.610 -0.523 0.353  HB12 CLT 29 
2P6 H19  H19  H 0 1 N N N N N N 46.382 38.514 87.065 -4.049 1.007  1.671  HG1  CLT 30 
2P6 H19A H19A H 0 0 N N N N N N 45.146 38.982 88.282 -4.382 1.957  0.203  HG2  CLT 31 
2P6 H21  H21  H 0 1 N N N N N N 45.199 37.620 90.114 -4.977 -1.220 1.946  HE1  CLT 32 
2P6 H25  H25  H 0 1 N N N N N N 45.826 35.827 86.268 -5.782 1.064  -1.565 HE2  CLT 33 
2P6 H22  H22  H 0 1 N N N N N N 45.363 35.395 91.176 -6.796 -2.771 1.354  HZ1  CLT 34 
2P6 H24  H24  H 0 1 N N N N N N 46.066 33.612 87.346 -7.601 -0.487 -2.157 HZ2  CLT 35 
2P6 H23  H23  H 0 1 N N N N N N 45.805 33.388 89.796 -8.104 -2.407 -0.700 HH   CLT 36 
2P6 H10  H10  H 0 1 N N N N N N 40.209 36.179 84.366 2.015  1.284  -1.699 HA   PRO 37 
2P6 H11  H11  H 0 1 N N N N N N 37.751 37.380 85.490 3.989  1.896  0.164  HB2  PRO 38 
2P6 H11A H11A H 0 0 N N N N N N 38.180 35.654 85.244 3.188  3.126  -0.868 HB3  PRO 39 
2P6 H12  H12  H 0 1 N N N N N N 38.067 36.897 87.710 2.500  2.314  2.013  HG2  PRO 40 
2P6 H12A H12A H 0 0 N N N N N N 39.063 35.445 87.349 2.648  3.965  1.323  HG3  PRO 41 
2P6 H13  H13  H 0 1 N N N N N N 39.916 38.311 87.719 0.605  3.757  0.074  HD2  PRO 42 
2P6 H13A H13A H 0 0 N N N N N N 40.832 36.796 88.018 0.189  2.863  1.568  HD3  PRO 43 
2P6 H3   H3   H 0 1 N N N N N N 39.333 39.701 81.699 3.485  -2.694 -0.352 HA   QEJ 44 
2P6 H4   H4   H 0 1 N N N N N N 38.303 38.261 79.634 6.340  -1.793 -0.016 HB2  QEJ 45 
2P6 H4A  H4A  H 0 1 N N N N N N 40.005 37.930 80.104 5.673  -3.113 -1.032 HB3  QEJ 46 
2P6 H5   H5   H 0 1 N N N N N N 37.488 36.343 80.740 6.466  -0.782 -2.198 HG2  QEJ 47 
2P6 H5A  H5A  H 0 1 N N N N N N 39.106 35.754 80.229 4.956  -1.582 -2.749 HG3  QEJ 48 
2P6 H6   H6   H 0 1 N N N N N N 38.219 35.871 82.886 5.275  0.719  -0.744 HD2  QEJ 49 
2P6 H6A  H6A  H 0 1 N N N N N N 39.945 35.845 82.386 4.142  0.601  -2.125 HD3  QEJ 50 
# 
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 
2P6 C1  N2   TRIP N N 1  
2P6 C1  C3   SING N N 2  
2P6 C3  C4   SING N N 3  
2P6 C3  N7   SING N N 4  
2P6 C4  C5   SING N N 5  
2P6 C5  C6   SING N N 6  
2P6 C6  N7   SING N N 7  
2P6 N7  C8   SING N N 8  
2P6 C8  O9   DOUB N N 9  
2P6 C8  C10  SING N N 10 
2P6 C10 C11  SING N N 11 
2P6 C10 N14  SING N N 12 
2P6 C11 C12  SING N N 13 
2P6 C12 C13  SING N N 14 
2P6 C13 N14  SING N N 15 
2P6 N14 C15  SING N N 16 
2P6 C15 O16  DOUB N N 17 
2P6 C15 C17  SING N N 18 
2P6 C17 C18  SING N N 19 
2P6 C18 C19  SING N N 20 
2P6 C19 C20  SING N N 21 
2P6 C20 C21  DOUB Y N 22 
2P6 C20 C25  SING Y N 23 
2P6 C21 C22  SING Y N 24 
2P6 C22 C23  DOUB Y N 25 
2P6 C23 C24  SING Y N 26 
2P6 C24 C25  DOUB Y N 27 
2P6 C3  H3   SING N N 28 
2P6 C4  H4   SING N N 29 
2P6 C4  H4A  SING N N 30 
2P6 C5  H5   SING N N 31 
2P6 C5  H5A  SING N N 32 
2P6 C6  H6   SING N N 33 
2P6 C6  H6A  SING N N 34 
2P6 C10 H10  SING N N 35 
2P6 C11 H11  SING N N 36 
2P6 C11 H11A SING N N 37 
2P6 C12 H12  SING N N 38 
2P6 C12 H12A SING N N 39 
2P6 C13 H13  SING N N 40 
2P6 C13 H13A SING N N 41 
2P6 C17 H17  SING N N 42 
2P6 C17 H17A SING N N 43 
2P6 C18 H18  SING N N 44 
2P6 C18 H18A SING N N 45 
2P6 C19 H19  SING N N 46 
2P6 C19 H19A SING N N 47 
2P6 C21 H21  SING N N 48 
2P6 C22 H22  SING N N 49 
2P6 C23 H23  SING N N 50 
2P6 C24 H24  SING N N 51 
2P6 C25 H25  SING N N 52 
# 
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 
2P6 InChI            InChI                1.03  "InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1" 
2P6 InChIKey         InChI                1.03  SPXFAUXQZWJGCJ-ROUUACIJSA-N                                                                                                                 
2P6 SMILES           ACDLabs              12.01 "O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3"                                                                                                
2P6 SMILES_CANONICAL CACTVS               3.370 "O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N"                                                                                            
2P6 SMILES           CACTVS               3.370 "O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N"                                                                                              
2P6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N"                                                                                          
2P6 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#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 
2P6 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile"                    
2P6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]carbonylpyrrolidine-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2P6 "Create component" 2012-03-15 EBI  
2P6 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            2P6 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
