data_YLU
# 
_chem_comp.id                                    YLU 
_chem_comp.name                                  "(1P,5P)-2'-fluoro-4'-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1H-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 F N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        445.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YLU 
_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        7G3Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
YLU C01 C1  C 0 1 N N N N N N -12.068 10.346 41.389 -3.212 -2.656 0.063  C01 YLU 1  
YLU C02 C2  C 0 1 Y N N N N N -12.660 11.518 42.075 -4.549 -1.980 -0.101 C02 YLU 2  
YLU N03 N1  N 0 1 Y N N N N N -14.319 5.824  45.610 0.598  2.599  -0.601 N03 YLU 3  
YLU C04 C3  C 0 1 Y N N N N N -14.636 6.697  46.639 -0.378 3.320  -0.009 C04 YLU 4  
YLU C10 C4  C 0 1 Y N N N N N -11.461 4.563  43.668 2.567  -0.470 -0.028 C10 YLU 5  
YLU C11 C5  C 0 1 Y N N N N N -12.536 4.626  44.536 2.245  0.867  -0.252 C11 YLU 6  
YLU C13 C6  C 0 1 Y N N N N N -10.763 3.324  43.446 3.987  -0.879 0.105  C13 YLU 7  
YLU C15 C7  C 0 1 Y N N N N N -9.640  1.301  44.336 5.713  -2.043 1.301  C15 YLU 8  
YLU C16 C8  C 0 1 Y N N N N N -9.410  0.857  42.984 6.638  -1.643 0.354  C16 YLU 9  
YLU C17 C9  C 0 1 Y N N N N N -9.884  1.611  41.912 6.246  -0.858 -0.716 C17 YLU 10 
YLU C18 C10 C 0 1 Y N N N N N -10.576 2.850  42.162 4.925  -0.474 -0.846 C18 YLU 11 
YLU C19 C11 C 0 1 N N N N N N -11.323 8.177  42.440 -0.855 -2.037 0.069  C19 YLU 12 
YLU C21 C12 C 0 1 Y N N N N N -12.843 7.027  44.073 -0.093 0.308  -0.278 C21 YLU 13 
YLU C22 C13 C 0 1 Y N N N N N -13.199 5.835  44.755 0.918  1.252  -0.376 C22 YLU 14 
YLU C23 C14 C 0 1 N N N N N N -13.822 7.915  47.128 -1.342 2.827  1.040  C23 YLU 15 
YLU C24 C15 C 0 1 N N N N N N -14.736 8.861  47.884 -0.806 3.176  2.430  C24 YLU 16 
YLU C25 C16 C 0 1 N N N N N N -8.728  -0.440 42.659 8.079  -2.063 0.488  C25 YLU 17 
YLU C27 C17 C 0 1 Y N N N N N -13.802 13.566 41.933 -6.310 -0.827 0.796  C27 YLU 18 
YLU C28 C18 C 0 1 Y N N N N N -13.721 13.682 43.425 -6.920 -0.793 -0.445 C28 YLU 19 
YLU N05 N2  N 0 1 Y N N N N N -15.843 6.254  47.159 -0.331 4.526  -0.513 N05 YLU 20 
YLU N06 N3  N 0 1 Y N N N N N -16.282 5.123  46.466 0.608  4.616  -1.384 N06 YLU 21 
YLU N07 N4  N 0 1 Y N N N N N -15.320 4.841  45.515 1.221  3.487  -1.496 N07 YLU 22 
YLU N08 N5  N 0 1 N N N N N N -12.370 9.129  42.181 -2.144 -1.659 -0.047 N08 YLU 23 
YLU C09 C19 C 0 1 Y N N N N N -11.086 5.737  43.014 1.556  -1.420 0.077  C09 YLU 24 
YLU C12 C20 C 0 1 Y N N N N N -11.776 6.934  43.226 0.223  -1.031 -0.042 C12 YLU 25 
YLU C14 C21 C 0 1 Y N N N N N -10.282 2.502  44.559 4.390  -1.665 1.182  C14 YLU 26 
YLU O20 O1  O 0 1 N N N N N N -10.243 8.291  42.050 -0.579 -3.204 0.264  O20 YLU 27 
YLU N26 N6  N 0 1 Y N N N N N -13.271 12.470 41.327 -5.138 -1.420 0.940  N26 YLU 28 
YLU N29 N7  N 0 1 Y N N N N N -13.148 12.768 44.123 -6.328 -1.349 -1.488 N29 YLU 29 
YLU C30 C22 C 0 1 Y N N N N N -12.580 11.626 43.495 -5.157 -1.942 -1.344 C30 YLU 30 
YLU C31 C23 C 0 1 N N N N N N -14.310 14.903 44.119 -8.260 -0.123 -0.608 C31 YLU 31 
YLU F32 F1  F 0 1 N N N N N N -10.980 3.505  41.076 4.542  0.292  -1.891 F32 YLU 32 
YLU C33 C24 C 0 1 N N N N N N -13.917 10.060 48.302 -1.720 2.569  3.496  C33 YLU 33 
YLU H35 H1  H 0 1 N N N N N N -12.500 10.249 40.382 -3.164 -3.134 1.042  H35 YLU 34 
YLU H34 H2  H 0 1 N N N N N N -10.978 10.475 41.309 -3.087 -3.409 -0.715 H34 YLU 35 
YLU H38 H3  H 0 1 N N N N N N -12.865 3.734  45.048 3.030  1.605  -0.329 H38 YLU 36 
YLU H40 H4  H 0 1 N N N N N N -9.312  0.697  45.169 6.025  -2.655 2.134  H40 YLU 37 
YLU H41 H5  H 0 1 N N N N N N -9.733  1.268  40.899 6.973  -0.549 -1.452 H41 YLU 38 
YLU H42 H6  H 0 1 N N N N N N -13.383 7.951  44.215 -1.125 0.610  -0.375 H42 YLU 39 
YLU H43 H7  H 0 1 N N N N N N -13.015 7.574  47.793 -2.312 3.303  0.895  H43 YLU 40 
YLU H44 H8  H 0 1 N N N N N N -13.388 8.437  46.263 -1.452 1.746  0.953  H44 YLU 41 
YLU H46 H9  H 0 1 N N N N N N -15.563 9.181  47.234 0.200  2.773  2.543  H46 YLU 42 
YLU H45 H10 H 0 1 N N N N N N -15.143 8.357  48.773 -0.779 4.259  2.548  H45 YLU 43 
YLU H49 H11 H 0 1 N N N N N N -9.475  -1.246 42.612 8.230  -3.011 -0.029 H49 YLU 44 
YLU H47 H12 H 0 1 N N N N N N -8.220  -0.354 41.687 8.722  -1.302 0.046  H47 YLU 45 
YLU H48 H13 H 0 1 N N N N N N -7.988  -0.671 43.440 8.326  -2.181 1.543  H48 YLU 46 
YLU H50 H14 H 0 1 N N N N N N -14.275 14.341 41.348 -6.794 -0.372 1.648  H50 YLU 47 
YLU H36 H15 H 0 1 N N N N N N -13.293 8.972  42.532 -2.364 -0.728 -0.203 H36 YLU 48 
YLU H37 H16 H 0 1 N N N N N N -10.248 5.721  42.332 1.804  -2.457 0.250  H37 YLU 49 
YLU H39 H17 H 0 1 N N N N N N -10.433 2.842  45.573 3.670  -1.978 1.923  H39 YLU 50 
YLU H51 H18 H 0 1 N N N N N N -12.098 10.857 44.080 -4.673 -2.396 -2.196 H51 YLU 51 
YLU H52 H19 H 0 1 N N N N N N -14.148 14.822 45.204 -8.113 0.929  -0.855 H52 YLU 52 
YLU H53 H20 H 0 1 N N N N N N -13.818 15.812 43.742 -8.815 -0.609 -1.411 H53 YLU 53 
YLU H54 H21 H 0 1 N N N N N N -15.389 14.957 43.912 -8.822 -0.202 0.322  H54 YLU 54 
YLU H56 H22 H 0 1 N N N N N N -14.555 10.766 48.854 -2.727 2.972  3.383  H56 YLU 55 
YLU H57 H23 H 0 1 N N N N N N -13.089 9.731  48.948 -1.747 1.486  3.378  H57 YLU 56 
YLU H55 H24 H 0 1 N N N N N N -13.510 10.556 47.408 -1.339 2.817  4.486  H55 YLU 57 
# 
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 
YLU C01 C02 SING N N 1  
YLU N03 C04 SING Y N 2  
YLU C04 N05 DOUB Y N 3  
YLU N05 N06 SING Y N 4  
YLU N03 N07 SING Y N 5  
YLU N06 N07 DOUB Y N 6  
YLU C01 N08 SING N N 7  
YLU C09 C10 DOUB Y N 8  
YLU C10 C11 SING Y N 9  
YLU C09 C12 SING Y N 10 
YLU C10 C13 SING N N 11 
YLU C13 C14 DOUB Y N 12 
YLU C14 C15 SING Y N 13 
YLU C15 C16 DOUB Y N 14 
YLU C16 C17 SING Y N 15 
YLU C13 C18 SING Y N 16 
YLU C17 C18 DOUB Y N 17 
YLU N08 C19 SING N N 18 
YLU C12 C19 SING N N 19 
YLU C19 O20 DOUB N N 20 
YLU C12 C21 DOUB Y N 21 
YLU N03 C22 SING N N 22 
YLU C11 C22 DOUB Y N 23 
YLU C21 C22 SING Y N 24 
YLU C04 C23 SING N N 25 
YLU C23 C24 SING N N 26 
YLU C16 C25 SING N N 27 
YLU C02 N26 DOUB Y N 28 
YLU N26 C27 SING Y N 29 
YLU C27 C28 DOUB Y N 30 
YLU C28 N29 SING Y N 31 
YLU C02 C30 SING Y N 32 
YLU N29 C30 DOUB Y N 33 
YLU C28 C31 SING N N 34 
YLU C18 F32 SING N N 35 
YLU C24 C33 SING N N 36 
YLU C01 H35 SING N N 37 
YLU C01 H34 SING N N 38 
YLU C11 H38 SING N N 39 
YLU C15 H40 SING N N 40 
YLU C17 H41 SING N N 41 
YLU C21 H42 SING N N 42 
YLU C23 H43 SING N N 43 
YLU C23 H44 SING N N 44 
YLU C24 H46 SING N N 45 
YLU C24 H45 SING N N 46 
YLU C25 H49 SING N N 47 
YLU C25 H47 SING N N 48 
YLU C25 H48 SING N N 49 
YLU C27 H50 SING N N 50 
YLU N08 H36 SING N N 51 
YLU C09 H37 SING N N 52 
YLU C14 H39 SING N N 53 
YLU C30 H51 SING N N 54 
YLU C31 H52 SING N N 55 
YLU C31 H53 SING N N 56 
YLU C31 H54 SING N N 57 
YLU C33 H56 SING N N 58 
YLU C33 H57 SING N N 59 
YLU C33 H55 SING N N 60 
# 
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 
YLU SMILES           ACDLabs              12.01 "Cc1ncc(nc1)CNC(=O)c1cc(cc(c1)n1nnnc1CCC)c1ccc(C)cc1F"                                                                                                       
YLU InChI            InChI                1.06  "InChI=1S/C24H24FN7O/c1-4-5-23-29-30-31-32(23)20-10-17(21-7-6-15(2)8-22(21)25)9-18(11-20)24(33)28-14-19-13-26-16(3)12-27-19/h6-13H,4-5,14H2,1-3H3,(H,28,33)" 
YLU InChIKey         InChI                1.06  QJONWAZNSSIIHU-UHFFFAOYSA-N                                                                                                                                  
YLU SMILES_CANONICAL CACTVS               3.385 "CCCc1nnnn1c2cc(cc(c2)c3ccc(C)cc3F)C(=O)NCc4cnc(C)cn4"                                                                                                       
YLU SMILES           CACTVS               3.385 "CCCc1nnnn1c2cc(cc(c2)c3ccc(C)cc3F)C(=O)NCc4cnc(C)cn4"                                                                                                       
YLU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1nnnn1c2cc(cc(c2)C(=O)NCc3cnc(cn3)C)c4ccc(cc4F)C"                                                                                                       
YLU SMILES           "OpenEye OEToolkits" 2.0.7 "CCCc1nnnn1c2cc(cc(c2)C(=O)NCc3cnc(cn3)C)c4ccc(cc4F)C"                                                                                                       
# 
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 
YLU "SYSTEMATIC NAME" ACDLabs              12.01 "(1P,5P)-2'-fluoro-4'-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1H-tetrazol-1-yl)[1,1'-biphenyl]-3-carboxamide" 
YLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-fluoranyl-4-methyl-phenyl)-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-(5-propyl-1,2,3,4-tetrazol-1-yl)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 
YLU "Create component" 2023-06-19 RCSB 
YLU "Initial release"  2024-12-18 RCSB 
# 
