data_5ZF
# 
_chem_comp.id                                    5ZF 
_chem_comp.name                                  "N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-29 
_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                        483.989 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5ZF 
_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        7RN1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
5ZF C10  C1  C  0 1 Y N N N N N 12.757 -3.195 26.759 -7.040 -3.491 0.363  C10  5ZF 1  
5ZF C13  C2  C  0 1 Y N N N N N 13.093 -2.193 24.215 -6.778 -0.744 0.091  C13  5ZF 2  
5ZF C15  C3  C  0 1 Y N N N N N 9.548  -1.350 21.614 -2.900 1.001  -0.153 C15  5ZF 3  
5ZF C17  C4  C  0 1 Y N N N N N 5.845  0.679  20.134 1.268  0.979  1.469  C17  5ZF 4  
5ZF C20  C5  C  0 1 Y N N N N N 4.949  1.603  17.658 2.333  2.651  3.331  C20  5ZF 5  
5ZF C21  C6  C  0 1 Y N N N N N 4.242  1.942  18.799 2.802  1.353  3.253  C21  5ZF 6  
5ZF C22  C7  C  0 1 Y N N N N N 4.740  1.490  20.035 2.263  0.496  2.306  C22  5ZF 7  
5ZF C26  C8  C  0 1 N N N N N N 8.141  4.481  23.453 4.556  0.457  -1.820 C26  5ZF 8  
5ZF C28  C9  C  0 1 Y N N N N N 11.202 2.979  23.374 5.511  -2.774 -1.512 C28  5ZF 9  
5ZF O01  O1  O  0 1 N N N N N N 5.434  -2.045 20.159 0.765  2.246  -1.248 O01  5ZF 10 
5ZF C02  C10 C  0 1 N N N N N N 6.534  -2.170 20.758 -0.327 1.943  -0.815 C02  5ZF 11 
5ZF N03  N1  N  0 1 N N N N N N 7.077  -1.087 21.435 -0.497 0.766  -0.182 N03  5ZF 12 
5ZF C04  C11 C  0 1 Y N N N N N 8.253  -1.328 22.128 -1.770 0.192  -0.102 C04  5ZF 13 
5ZF C05  C12 C  0 1 Y N N N N N 8.175  -1.744 23.471 -1.904 -1.185 0.028  C05  5ZF 14 
5ZF C06  C13 C  0 1 Y N N N N N 9.259  -2.051 24.264 -3.158 -1.752 0.107  C06  5ZF 15 
5ZF C07  C14 C  0 1 Y N N N N N 10.579 -2.032 23.783 -4.292 -0.943 0.056  C07  5ZF 16 
5ZF C08  C15 C  0 1 Y N N N N N 11.753 -2.378 24.658 -5.643 -1.552 0.141  C08  5ZF 17 
5ZF C09  C16 C  0 1 Y N N N N N 11.634 -2.890 25.947 -5.781 -2.932 0.278  C09  5ZF 18 
5ZF C11  C17 C  0 1 Y N N N N N 14.067 -3.003 26.266 -8.163 -2.686 0.307  C11  5ZF 19 
5ZF C12  C18 C  0 1 Y N N N N N 14.204 -2.489 24.982 -8.032 -1.316 0.171  C12  5ZF 20 
5ZF C14  C19 C  0 1 Y N N N N N 10.663 -1.673 22.410 -4.156 0.438  -0.075 C14  5ZF 21 
5ZF C16  C20 C  0 1 N N R N N N 6.443  0.185  21.508 0.651  0.086  0.424  C16  5ZF 22 
5ZF C18  C21 C  0 1 Y N N N N N 6.485  0.404  18.923 0.846  2.287  1.610  C18  5ZF 23 
5ZF N19  N2  N  0 1 Y N N N N N 6.076  0.813  17.724 1.382  3.075  2.522  N19  5ZF 24 
5ZF C23  C22 C  0 1 N N N N N N 7.638  1.215  21.722 1.672  -0.221 -0.641 C23  5ZF 25 
5ZF N24  N3  N  0 1 N N N N N N 7.621  2.254  22.671 2.932  -0.548 -0.292 N24  5ZF 26 
5ZF C25  C23 C  0 1 N N S N N N 8.748  3.222  22.804 3.924  -0.846 -1.328 C25  5ZF 27 
5ZF C27  C24 C  0 1 Y N N N N N 9.883  2.640  23.657 4.995  -1.738 -0.755 C27  5ZF 28 
5ZF C29  C25 C  0 1 Y N N N N N 12.315 2.484  24.099 6.493  -3.592 -0.986 C29  5ZF 29 
5ZF C30  C26 C  0 1 Y N N N N N 12.106 1.604  25.132 6.960  -3.375 0.297  C30  5ZF 30 
5ZF C31  C27 C  0 1 Y N N N N N 10.791 1.228  25.422 6.445  -2.339 1.054  C31  5ZF 31 
5ZF C32  C28 C  0 1 Y N N N N N 9.703  1.744  24.690 5.462  -1.521 0.528  C32  5ZF 32 
5ZF O33  O2  O  0 1 N N N N N N 8.620  1.127  20.927 1.360  -0.173 -1.812 O33  5ZF 33 
5ZF C34  C29 C  0 1 N N N N N N 7.212  -3.504 20.537 -1.492 2.883  -0.986 C34  5ZF 34 
5ZF CL35 CL1 CL 0 0 N N N N N N 5.868  -4.622 20.313 -0.933 4.393  -1.795 CL35 5ZF 35 
5ZF H1   H1  H  0 1 N N N N N N 12.610 -3.576 27.759 -7.148 -4.561 0.469  H1   5ZF 36 
5ZF H2   H2  H  0 1 N N N N N N 13.251 -1.799 23.222 -6.676 0.326  -0.015 H2   5ZF 37 
5ZF H3   H3  H  0 1 N N N N N N 9.701  -1.112 20.572 -2.793 2.071  -0.250 H3   5ZF 38 
5ZF H4   H4  H  0 1 N N N N N N 4.611  1.965  16.698 2.748  3.325  4.066  H4   5ZF 39 
5ZF H5   H5  H  0 1 N N N N N N 3.340  2.533  18.742 3.582  1.013  3.918  H5   5ZF 40 
5ZF H6   H6  H  0 1 N N N N N N 4.235  1.792  20.940 2.610  -0.523 2.222  H6   5ZF 41 
5ZF H7   H7  H  0 1 N N N N N N 8.925  5.242  23.581 5.042  0.963  -0.985 H7   5ZF 42 
5ZF H8   H8  H  0 1 N N N N N N 7.345  4.879  22.806 5.294  0.235  -2.590 H8   5ZF 43 
5ZF H9   H9  H  0 1 N N N N N N 7.719  4.220  24.435 3.781  1.102  -2.234 H9   5ZF 44 
5ZF H10  H10 H  0 1 N N N N N N 11.389 3.658  22.555 5.142  -2.947 -2.512 H10  5ZF 45 
5ZF H11  H11 H  0 1 N N N N N N 7.193  -1.829 23.912 -1.025 -1.811 0.067  H11  5ZF 46 
5ZF H12  H12 H  0 1 N N N N N N 9.087  -2.317 25.297 -3.262 -2.823 0.208  H12  5ZF 47 
5ZF H13  H13 H  0 1 N N N N N N 10.645 -3.062 26.346 -4.905 -3.562 0.318  H13  5ZF 48 
5ZF H14  H14 H  0 1 N N N N N N 14.931 -3.247 26.866 -9.146 -3.128 0.370  H14  5ZF 49 
5ZF H15  H15 H  0 1 N N N N N N 15.191 -2.319 24.578 -8.912 -0.691 0.132  H15  5ZF 50 
5ZF H16  H16 H  0 1 N N N N N N 11.640 -1.647 21.951 -5.033 1.066  -0.114 H16  5ZF 51 
5ZF H17  H17 H  0 1 N N N N N N 5.702  0.265  22.317 0.320  -0.842 0.889  H17  5ZF 52 
5ZF H18  H18 H  0 1 N N N N N N 7.386  -0.190 18.963 0.069  2.670  0.965  H18  5ZF 53 
5ZF H19  H19 H  0 1 N N N N N N 6.829  2.346  23.275 3.181  -0.586 0.644  H19  5ZF 54 
5ZF H20  H20 H  0 1 N N N N N N 9.138  3.481  21.808 3.438  -1.352 -2.162 H20  5ZF 55 
5ZF H21  H21 H  0 1 N N N N N N 13.317 2.796  23.842 6.895  -4.401 -1.577 H21  5ZF 56 
5ZF H22  H22 H  0 1 N N N N N N 12.934 1.213  25.704 7.727  -4.014 0.708  H22  5ZF 57 
5ZF H23  H23 H  0 1 N N N N N N 10.605 0.528  26.223 6.810  -2.170 2.056  H23  5ZF 58 
5ZF H24  H24 H  0 1 N N N N N N 8.702  1.430  24.945 5.060  -0.712 1.120  H24  5ZF 59 
5ZF H25  H25 H  0 1 N N N N N N 7.816  -3.787 21.412 -2.258 2.405  -1.597 H25  5ZF 60 
5ZF H26  H26 H  0 1 N N N N N N 7.852  -3.476 19.643 -1.908 3.127  -0.008 H26  5ZF 61 
# 
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 
5ZF C20  N19 DOUB Y N 1  
5ZF C20  C21 SING Y N 2  
5ZF N19  C18 SING Y N 3  
5ZF C21  C22 DOUB Y N 4  
5ZF C18  C17 DOUB Y N 5  
5ZF C22  C17 SING Y N 6  
5ZF C17  C16 SING N N 7  
5ZF O01  C02 DOUB N N 8  
5ZF CL35 C34 SING N N 9  
5ZF C34  C02 SING N N 10 
5ZF C02  N03 SING N N 11 
5ZF O33  C23 DOUB N N 12 
5ZF N03  C16 SING N N 13 
5ZF N03  C04 SING N N 14 
5ZF C16  C23 SING N N 15 
5ZF C15  C04 DOUB Y N 16 
5ZF C15  C14 SING Y N 17 
5ZF C23  N24 SING N N 18 
5ZF C04  C05 SING Y N 19 
5ZF C14  C07 DOUB Y N 20 
5ZF N24  C25 SING N N 21 
5ZF C25  C26 SING N N 22 
5ZF C25  C27 SING N N 23 
5ZF C28  C27 DOUB Y N 24 
5ZF C28  C29 SING Y N 25 
5ZF C05  C06 DOUB Y N 26 
5ZF C27  C32 SING Y N 27 
5ZF C07  C06 SING Y N 28 
5ZF C07  C08 SING N N 29 
5ZF C29  C30 DOUB Y N 30 
5ZF C13  C08 DOUB Y N 31 
5ZF C13  C12 SING Y N 32 
5ZF C08  C09 SING Y N 33 
5ZF C32  C31 DOUB Y N 34 
5ZF C12  C11 DOUB Y N 35 
5ZF C30  C31 SING Y N 36 
5ZF C09  C10 DOUB Y N 37 
5ZF C11  C10 SING Y N 38 
5ZF C10  H1  SING N N 39 
5ZF C13  H2  SING N N 40 
5ZF C15  H3  SING N N 41 
5ZF C20  H4  SING N N 42 
5ZF C21  H5  SING N N 43 
5ZF C22  H6  SING N N 44 
5ZF C26  H7  SING N N 45 
5ZF C26  H8  SING N N 46 
5ZF C26  H9  SING N N 47 
5ZF C28  H10 SING N N 48 
5ZF C05  H11 SING N N 49 
5ZF C06  H12 SING N N 50 
5ZF C09  H13 SING N N 51 
5ZF C11  H14 SING N N 52 
5ZF C12  H15 SING N N 53 
5ZF C14  H16 SING N N 54 
5ZF C16  H17 SING N N 55 
5ZF C18  H18 SING N N 56 
5ZF N24  H19 SING N N 57 
5ZF C25  H20 SING N N 58 
5ZF C29  H21 SING N N 59 
5ZF C30  H22 SING N N 60 
5ZF C31  H23 SING N N 61 
5ZF C32  H24 SING N N 62 
5ZF C34  H25 SING N N 63 
5ZF C34  H26 SING N N 64 
# 
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 
5ZF SMILES           ACDLabs              12.01 "CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1"                                                                                                                           
5ZF InChI            InChI                1.03  "InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1" 
5ZF InChIKey         InChI                1.03  XQECDPKLDAEYEC-RBTNQOKQSA-N                                                                                                                                                            
5ZF SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4"                                                                                                                   
5ZF SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4"                                                                                                                     
5ZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl"                                                                                                                 
5ZF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl"                                                                                                                           
# 
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 
5ZF "SYSTEMATIC NAME" ACDLabs              12.01 "N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide" 
5ZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[2-chloranylethanoyl-(4-phenylphenyl)amino]-~{N}-[(1~{S})-1-phenylethyl]-2-pyridin-3-yl-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 
5ZF "Create component" 2021-07-29 RCSB 
5ZF "Initial release"  2021-09-08 RCSB 
5ZF "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            5ZF 
_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               C34 
_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      ? 
# 
