data_A1L20
# 
_chem_comp.id                                    A1L20 
_chem_comp.name                                  "(2~{R})-2-[3,5-bis(fluoranyl)phenyl]-2-[2-chloranylethanoyl(cyclopropyl)amino]-~{N}-cyclopentyl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 Cl F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        370.821 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L20 
_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        9IRL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L20 C10 C1  C  0 1 N N N N N N -17.993 78.124 106.535 0.795  -1.062 -0.327 C10 A1L20 1  
A1L20 N12 N1  N  0 1 N N N N N N -19.112 77.485 107.268 1.865  -1.366 0.434  N12 A1L20 2  
A1L20 C13 C2  C  0 1 N N N N N N -19.446 76.085 107.113 2.976  -2.133 -0.136 C13 A1L20 3  
A1L20 C15 C3  C  0 1 N N N N N N -17.631 80.375 104.399 -2.681 -0.930 0.015  C15 A1L20 4  
A1L20 C20 C4  C  0 1 N N N N N N -14.651 81.440 105.323 -1.740 -1.347 -2.956 C20 A1L20 5  
A1L20 C21 C5  C  0 1 N N N N N N -18.728 75.260 108.411 3.991  -1.179 -0.798 C21 A1L20 6  
A1L20 C22 C6  C  0 1 N N N N N N -19.448 75.638 109.517 5.066  -0.950 0.294  C22 A1L20 7  
A1L20 C24 C7  C  0 1 N N N N N N -20.773 75.889 107.322 3.733  -2.874 0.981  C24 A1L20 8  
A1L20 C01 C8  C  0 1 Y N N N N N -15.692 78.840 109.957 -0.661 3.489  0.381  C01 A1L20 9  
A1L20 C02 C9  C  0 1 Y N N N N N -16.236 78.727 108.679 -0.988 2.143  0.365  C02 A1L20 10 
A1L20 C03 C10 C  0 1 Y N N N N N -17.115 79.710 108.213 0.010  1.190  0.275  C03 A1L20 11 
A1L20 C04 C11 C  0 1 Y N N N N N -17.481 80.777 109.047 1.334  1.579  0.202  C04 A1L20 12 
A1L20 C05 C12 C  0 1 Y N N N N N -16.924 80.882 110.324 1.663  2.924  0.218  C05 A1L20 13 
A1L20 C06 C13 C  0 1 Y N N N N N -16.032 79.912 110.781 0.664  3.879  0.302  C06 A1L20 14 
A1L20 C09 C14 C  0 1 N N R N N N -17.714 79.610 106.796 -0.347 -0.274 0.259  C09 A1L20 15 
A1L20 C14 C15 C  0 1 N N N N N N -15.366 80.145 105.734 -1.517 -0.181 -1.991 C14 A1L20 16 
A1L20 C16 C16 C  0 1 N N N N N N -17.005 80.821 103.045 -2.676 -1.366 1.457  C16 A1L20 17 
A1L20 C19 C17 C  0 1 N N N N N N -14.646 81.011 106.790 -2.833 -0.294 -2.763 C19 A1L20 18 
A1L20 C23 C18 C  0 1 N N N N N N -20.908 75.997 108.940 5.181  -2.344 0.957  C23 A1L20 19 
A1L20 F07 F1  F  0 1 N N N N N N -14.812 77.907 110.420 -1.636 4.419  0.467  F07 A1L20 20 
A1L20 F08 F2  F  0 1 N N N N N N -17.241 81.933 111.150 2.957  3.304  0.147  F08 A1L20 21 
A1L20 N11 N2  N  0 1 N N N N N N -16.874 80.082 105.667 -1.548 -0.475 -0.556 N11 A1L20 22 
A1L20 O17 O1  O  0 1 N N N N N N -18.816 80.263 104.429 -3.704 -0.989 -0.633 O17 A1L20 23 
A1L20 O18 O2  O  0 1 N N N N N N -17.315 77.506 105.749 0.754  -1.420 -1.486 O18 A1L20 24 
A1L20 H1  H1  H  0 1 N N N N N N -19.657 78.043 107.894 1.900  -1.077 1.359  H1  A1L20 25 
A1L20 H2  H2  H  0 1 N N N N N N -19.072 75.664 106.168 2.600  -2.846 -0.869 H2  A1L20 26 
A1L20 H3  H3  H  0 1 N N N N N N -13.723 81.391 104.734 -1.189 -1.334 -3.896 H3  A1L20 27 
A1L20 H4  H4  H  0 1 N N N N N N -15.239 82.315 105.009 -1.909 -2.333 -2.523 H4  A1L20 28 
A1L20 H5  H5  H  0 1 N N N N N N -18.793 74.172 108.261 4.435  -1.646 -1.678 H5  A1L20 29 
A1L20 H6  H6  H  0 1 N N N N N N -17.673 75.553 108.518 3.512  -0.237 -1.066 H6  A1L20 30 
A1L20 H7  H7  H  0 1 N N N N N N -19.508 74.814 110.243 6.015  -0.655 -0.154 H7  A1L20 31 
A1L20 H8  H8  H  0 1 N N N N N N -18.992 76.517 109.997 4.731  -0.203 1.013  H8  A1L20 32 
A1L20 H9  H9  H  0 1 N N N N N N -21.371 76.666 106.823 3.273  -2.663 1.946  H9  A1L20 33 
A1L20 H10 H10 H  0 1 N N N N N N -21.087 74.897 106.964 3.724  -3.947 0.789  H10 A1L20 34 
A1L20 H11 H11 H  0 1 N N N N N N -15.980 77.885 108.052 -2.022 1.838  0.422  H11 A1L20 35 
A1L20 H12 H12 H  0 1 N N N N N N -18.191 81.515 108.703 2.112  0.834  0.132  H12 A1L20 36 
A1L20 H13 H13 H  0 1 N N N N N N -15.606 79.991 111.770 0.920  4.929  0.310  H13 A1L20 37 
A1L20 H14 H14 H  0 1 N N N N N N -18.671 80.152 106.785 -0.538 -0.613 1.277  H14 A1L20 38 
A1L20 H15 H15 H  0 1 N N N N N N -14.842 79.217 105.461 -0.820 0.600  -2.296 H15 A1L20 39 
A1L20 H16 H16 H  0 1 N N N N N N -17.713 81.558 102.637 -1.968 -2.185 1.587  H16 A1L20 40 
A1L20 H17 H17 H  0 1 N N N N N N -16.068 81.327 103.321 -2.381 -0.528 2.089  H17 A1L20 41 
A1L20 H19 H19 H  0 1 N N N N N N -13.716 80.652 107.255 -3.001 0.412  -3.577 H19 A1L20 42 
A1L20 H20 H20 H  0 1 N N N N N N -15.232 81.576 107.530 -3.721 -0.587 -2.204 H20 A1L20 43 
A1L20 H21 H21 H  0 1 N N N N N N -21.198 77.016 109.235 5.817  -2.999 0.361  H21 A1L20 44 
A1L20 H22 H22 H  0 1 N N N N N N -21.655 75.281 109.312 5.570  -2.253 1.972  H22 A1L20 45 
A1L20 CL1 CL1 CL 0 0 N N N N N N -16.574 79.788 101.660 -4.327 -1.919 1.924  CL1 A1L20 46 
# 
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 
A1L20 C16 C15 SING N N 1  
A1L20 C15 O17 DOUB N N 2  
A1L20 C15 N11 SING N N 3  
A1L20 C20 C14 SING N N 4  
A1L20 C20 C19 SING N N 5  
A1L20 N11 C14 SING N N 6  
A1L20 N11 C09 SING N N 7  
A1L20 C14 C19 SING N N 8  
A1L20 O18 C10 DOUB N N 9  
A1L20 C10 C09 SING N N 10 
A1L20 C10 N12 SING N N 11 
A1L20 C09 C03 SING N N 12 
A1L20 C13 N12 SING N N 13 
A1L20 C13 C24 SING N N 14 
A1L20 C13 C21 SING N N 15 
A1L20 C24 C23 SING N N 16 
A1L20 C03 C02 DOUB Y N 17 
A1L20 C03 C04 SING Y N 18 
A1L20 C21 C22 SING N N 19 
A1L20 C02 C01 SING Y N 20 
A1L20 C23 C22 SING N N 21 
A1L20 C04 C05 DOUB Y N 22 
A1L20 C01 F07 SING N N 23 
A1L20 C01 C06 DOUB Y N 24 
A1L20 C05 C06 SING Y N 25 
A1L20 C05 F08 SING N N 26 
A1L20 N12 H1  SING N N 27 
A1L20 C13 H2  SING N N 28 
A1L20 C20 H3  SING N N 29 
A1L20 C20 H4  SING N N 30 
A1L20 C21 H5  SING N N 31 
A1L20 C21 H6  SING N N 32 
A1L20 C22 H7  SING N N 33 
A1L20 C22 H8  SING N N 34 
A1L20 C24 H9  SING N N 35 
A1L20 C24 H10 SING N N 36 
A1L20 C02 H11 SING N N 37 
A1L20 C04 H12 SING N N 38 
A1L20 C06 H13 SING N N 39 
A1L20 C09 H14 SING N N 40 
A1L20 C14 H15 SING N N 41 
A1L20 C16 H16 SING N N 42 
A1L20 C16 H17 SING N N 43 
A1L20 C19 H19 SING N N 44 
A1L20 C19 H20 SING N N 45 
A1L20 C23 H21 SING N N 46 
A1L20 C23 H22 SING N N 47 
A1L20 C16 CL1 SING N N 48 
# 
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 
A1L20 InChI            InChI                1.06  "InChI=1S/C18H21ClF2N2O2/c19-10-16(24)23(15-5-6-15)17(11-7-12(20)9-13(21)8-11)18(25)22-14-3-1-2-4-14/h7-9,14-15,17H,1-6,10H2,(H,22,25)/t17-/m1/s1" 
A1L20 InChIKey         InChI                1.06  QCBHBBUSQYJKAT-QGZVFWFLSA-N                                                                                                                        
A1L20 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)CCl)C(=O)NC3CCCC3"                                                                                              
A1L20 SMILES           CACTVS               3.385 "Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)CCl)C(=O)NC3CCCC3"                                                                                                
A1L20 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1F)F)[C@H](C(=O)NC2CCCC2)N(C3CC3)C(=O)CCl"                                                                                               
A1L20 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1F)F)C(C(=O)NC2CCCC2)N(C3CC3)C(=O)CCl"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L20 
_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~{R})-2-[3,5-bis(fluoranyl)phenyl]-2-[2-chloranylethanoyl(cyclopropyl)amino]-~{N}-cyclopentyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L20 "Create component" 2024-07-17 PDBJ 
A1L20 "Modify PCM"       2024-09-27 PDBE 
A1L20 "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L20 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C16 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
