data_YPU
# 
_chem_comp.id                                    YPU 
_chem_comp.name                                  "5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Br F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-15 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                        404.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YPU 
_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        7FTT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
YPU C10  C1  C  0 1 Y N N N N N 28.496 -13.047 22.979 3.856  0.126  -1.835 C10  YPU 1  
YPU C11  C2  C  0 1 Y N N N N N 28.715 -14.402 22.741 3.854  -0.196 -0.479 C11  YPU 2  
YPU C13  C3  C  0 1 Y N N N N N 28.808 -15.366 23.851 4.941  0.296  0.405  C13  YPU 3  
YPU C17  C4  C  0 1 Y N N N N N 28.719 -15.150 25.226 5.069  0.045  1.785  C17  YPU 4  
YPU C18  C5  C  0 1 N N N N N N 29.207 -18.613 25.370 7.989  2.078  1.171  C18  YPU 5  
YPU C21  C6  C  0 1 Y N N N N N 32.217 -17.938 18.418 -2.856 0.128  0.133  C21  YPU 6  
YPU C22  C7  C  0 1 Y N N N N N 32.639 -19.246 18.307 -4.005 0.880  0.248  C22  YPU 7  
YPU C24  C8  C  0 1 Y N N N N N 31.766 -20.304 18.419 -5.168 0.310  0.743  C24  YPU 8  
YPU C25  C9  C  0 1 Y N N N N N 30.430 -20.049 18.660 -5.187 -1.016 1.125  C25  YPU 9  
YPU C12  C10 C  0 1 Y N N N N N 28.843 -14.847 21.430 2.828  -0.979 0.044  C12  YPU 10 
YPU C14  C11 C  0 1 Y N N N N N 29.000 -16.721 23.735 6.000  1.068  0.027  C14  YPU 11 
YPU C2   C12 C  0 1 Y N N N N N 29.972 -18.739 18.790 -4.039 -1.788 1.016  C2   YPU 12 
YPU C3   C13 C  0 1 Y N N N N N 30.879 -17.666 18.681 -2.864 -1.217 0.511  C3   YPU 13 
YPU C4   C14 C  0 1 N N N N N N 30.578 -16.208 18.784 -1.637 -2.029 0.390  C4   YPU 14 
YPU C6   C15 C  0 1 N N N N N N 28.903 -14.474 18.953 0.709  -2.282 -0.215 C6   YPU 15 
YPU C7   C16 C  0 1 Y N N N N N 28.768 -13.967 20.361 1.819  -1.434 -0.781 C7   YPU 16 
YPU C8   C17 C  0 1 Y N N N N N 28.552 -12.637 20.645 1.825  -1.111 -2.128 C8   YPU 17 
YPU C9   C18 C  0 1 Y N N N N N 28.417 -12.156 21.925 2.841  -0.327 -2.651 C9   YPU 18 
YPU F19  F1  F  0 1 N N N N N N 28.460 -11.774 19.604 0.836  -1.557 -2.932 F19  YPU 19 
YPU N15  N1  N  0 1 Y N N N N N 29.014 -17.224 24.973 6.752  1.293  1.123  N15  YPU 20 
YPU N16  N2  N  0 1 Y N N N N N 28.840 -16.272 25.916 6.150  0.644  2.208  N16  YPU 21 
YPU N5   N3  N  0 1 N N N N N N 29.309 -15.867 18.993 -0.508 -1.476 -0.095 N5   YPU 22 
YPU O1   O1  O  0 1 N N N N N N 28.649 -18.534 19.035 -4.059 -3.093 1.386  O1   YPU 23 
YPU O20  O2  O  0 1 N N N N N N 31.474 -15.368 18.660 -1.645 -3.197 0.729  O20  YPU 24 
YPU BR23 BR1 BR 0 0 N N N N N N 34.467 -19.585 17.924 -3.996 2.699  -0.271 BR23 YPU 25 
YPU H31  H1  H  0 1 N N N N N N 28.387 -12.691 23.993 4.649  0.734  -2.245 H31  YPU 26 
YPU H34  H2  H  0 1 N N N N N N 28.569 -14.179 25.675 4.391  -0.541 2.388  H34  YPU 27 
YPU H35  H3  H  0 1 N N N N N N 29.181 -18.688 26.467 7.750  3.120  1.382  H35  YPU 28 
YPU H36  H4  H  0 1 N N N N N N 28.405 -19.232 24.941 8.637  1.687  1.955  H36  YPU 29 
YPU H37  H5  H  0 1 N N N N N N 30.181 -18.968 25.002 8.499  2.010  0.210  H37  YPU 30 
YPU H38  H6  H  0 1 N N N N N N 32.922 -17.129 18.301 -1.952 0.576  -0.254 H38  YPU 31 
YPU H39  H7  H  0 1 N N N N N N 32.120 -21.319 18.320 -6.063 0.907  0.831  H39  YPU 32 
YPU H40  H8  H  0 1 N N N N N N 29.735 -20.871 18.748 -6.096 -1.454 1.510  H40  YPU 33 
YPU H32  H9  H  0 1 N N N N N N 29.004 -15.898 21.241 2.823  -1.231 1.094  H32  YPU 34 
YPU H33  H10 H  0 1 N N N N N N 29.118 -17.276 22.816 6.200  1.432  -0.970 H33  YPU 35 
YPU H28  H11 H  0 1 N N N N N N 29.662 -13.883 18.419 0.523  -3.126 -0.879 H28  YPU 36 
YPU H29  H12 H  0 1 N N N N N N 27.937 -14.385 18.434 0.999  -2.651 0.768  H29  YPU 37 
YPU H30  H13 H  0 1 N N N N N N 28.253 -11.104 22.104 2.842  -0.077 -3.702 H30  YPU 38 
YPU H27  H14 H  0 1 N N N N N N 28.629 -16.576 19.179 -0.502 -0.544 -0.366 H27  YPU 39 
YPU H26  H15 H  0 1 N N N N N N 28.200 -19.370 19.074 -3.824 -3.243 2.312  H26  YPU 40 
# 
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 
YPU O1  C2   SING N N 1  
YPU C2  C3   DOUB Y N 2  
YPU C2  C25  SING Y N 3  
YPU C3  C4   SING N N 4  
YPU C3  C21  SING Y N 5  
YPU C4  N5   SING N N 6  
YPU C4  O20  DOUB N N 7  
YPU N5  C6   SING N N 8  
YPU C6  C7   SING N N 9  
YPU C7  C8   DOUB Y N 10 
YPU C7  C12  SING Y N 11 
YPU C8  C9   SING Y N 12 
YPU C8  F19  SING N N 13 
YPU C9  C10  DOUB Y N 14 
YPU C10 C11  SING Y N 15 
YPU C11 C12  DOUB Y N 16 
YPU C11 C13  SING N N 17 
YPU C13 C14  DOUB Y N 18 
YPU C13 C17  SING Y N 19 
YPU C14 N15  SING Y N 20 
YPU N15 N16  SING Y N 21 
YPU N15 C18  SING N N 22 
YPU N16 C17  DOUB Y N 23 
YPU C21 C22  DOUB Y N 24 
YPU C22 BR23 SING N N 25 
YPU C22 C24  SING Y N 26 
YPU C24 C25  DOUB Y N 27 
YPU C10 H31  SING N N 28 
YPU C17 H34  SING N N 29 
YPU C18 H35  SING N N 30 
YPU C18 H36  SING N N 31 
YPU C18 H37  SING N N 32 
YPU C21 H38  SING N N 33 
YPU C24 H39  SING N N 34 
YPU C25 H40  SING N N 35 
YPU C12 H32  SING N N 36 
YPU C14 H33  SING N N 37 
YPU C6  H28  SING N N 38 
YPU C6  H29  SING N N 39 
YPU C9  H30  SING N N 40 
YPU N5  H27  SING N N 41 
YPU O1  H26  SING N N 42 
# 
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 
YPU SMILES           ACDLabs              12.01 "Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)c(F)cc1"                                                                                        
YPU InChI            InChI                1.06  "InChI=1S/C18H15BrFN3O2/c1-23-10-13(9-22-23)11-2-4-16(20)12(6-11)8-21-18(25)15-7-14(19)3-5-17(15)24/h2-7,9-10,24H,8H2,1H3,(H,21,25)" 
YPU InChIKey         InChI                1.06  JGBYCTRORHGCLI-UHFFFAOYSA-N                                                                                                          
YPU SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2"                                                                                        
YPU SMILES           CACTVS               3.385 "Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2"                                                                                        
YPU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F"                                                                                        
YPU SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F"                                                                                        
# 
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 
YPU "SYSTEMATIC NAME" ACDLabs              12.01 "5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide"   
YPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-~{N}-[[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxidanyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YPU "Create component" 2023-02-15 RCSB 
YPU "Initial release"  2024-02-21 RCSB 
# 
