data_YIU
# 
_chem_comp.id                                    YIU 
_chem_comp.name                                  "N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-04 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        374.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YIU 
_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        8V76 
_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_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 
YIU C1  C1  C 0 1 N N N N N N 4.122  26.766 30.875 4.345  -0.334 0.215  C1  YIU 1  
YIU C2  C2  C 0 1 N N N N N N 4.537  25.584 31.721 5.781  -0.411 -0.235 C2  YIU 2  
YIU N4  N1  N 0 1 Y N N N N N 9.841  22.646 24.257 -7.095 -1.330 -1.271 N4  YIU 3  
YIU C5  C3  C 0 1 N N N N N N 3.555  25.386 33.950 7.241  -0.292 -2.161 C5  YIU 4  
YIU C6  C4  C 0 1 N N N N N N 4.780  25.896 33.185 5.861  -0.840 -1.721 C6  YIU 5  
YIU C7  C5  C 0 1 Y N N N N N 4.187  27.517 28.487 2.289  -1.396 0.768  C7  YIU 6  
YIU C8  C6  C 0 1 Y N N N N N 4.402  27.049 27.210 1.504  -0.277 0.543  C8  YIU 7  
YIU C9  C7  C 0 1 Y N N N N N 4.192  27.876 26.105 0.202  -0.230 1.047  C9  YIU 8  
YIU C12 C8  C 0 1 Y N N N N N 6.383  25.710 24.636 -2.958 0.048  0.056  C12 YIU 9  
YIU C13 C9  C 0 1 Y N N N N N 7.099  24.922 23.748 -4.207 0.501  -0.321 C13 YIU 10 
YIU C14 C10 C 0 1 Y N N N N N 8.192  24.080 24.235 -5.260 -0.481 -0.680 C14 YIU 11 
YIU C15 C11 C 0 1 Y N N N N N 6.754  24.914 22.376 -4.500 1.877  -0.372 C15 YIU 12 
YIU C16 C12 C 0 1 Y N N N N N 5.718  25.677 21.886 -3.577 2.816  -0.055 C16 YIU 13 
YIU C17 C13 C 0 1 Y N N N N N 4.987  26.492 22.811 -2.281 2.420  0.338  C17 YIU 14 
YIU C18 C14 C 0 1 Y N N N N N 3.769  29.195 26.317 -0.299 -1.314 1.775  C18 YIU 15 
YIU C19 C15 C 0 1 Y N N N N N 3.553  29.658 27.601 0.491  -2.423 1.992  C19 YIU 16 
YIU C20 C16 C 0 1 Y N N N N N 3.762  28.831 28.687 1.780  -2.468 1.493  C20 YIU 17 
YIU O1  O1  O 0 1 N N N N N N 3.549  27.740 31.356 3.865  0.734  0.532  O1  YIU 18 
YIU C3  C17 C 0 1 N N N N N N 3.498  24.506 31.753 6.430  0.988  -0.209 C3  YIU 19 
YIU C4  C18 C 0 1 N N N N N N 2.596  24.921 32.913 7.359  1.064  -1.434 C4  YIU 20 
YIU N1  N2  N 0 1 N N N N N N 4.413  26.628 29.568 3.592  -1.451 0.260  N1  YIU 21 
YIU C10 C19 C 0 1 Y N N N N N 4.428  27.378 24.750 -0.639 0.957  0.814  C10 YIU 22 
YIU C11 C20 C 0 1 Y N N N N N 5.327  26.500 24.175 -1.971 0.976  0.399  C11 YIU 23 
YIU N2  N3  N 0 1 Y N N N N N 8.592  23.962 25.492 -5.142 -1.817 -0.682 N2  YIU 24 
YIU N3  N4  N 0 1 Y N N N N N 9.621  23.080 25.488 -6.279 -2.301 -1.052 N3  YIU 25 
YIU N5  N5  N 0 1 Y N N N N N 8.945  23.274 23.481 -6.496 -0.211 -1.050 N5  YIU 26 
YIU N6  N6  N 0 1 Y N N N N N 3.964  27.293 22.530 -1.173 3.024  0.703  N6  YIU 27 
YIU O2  O2  O 0 1 Y N N N N N 3.615  27.852 23.776 -0.283 2.244  0.959  O2  YIU 28 
YIU H1  H1  H 0 1 N N N N N N 5.462  25.165 31.299 6.340  -1.102 0.395  H1  YIU 29 
YIU H2  H2  H 0 1 N N N N N N 10.533 21.986 23.965 -8.016 -1.426 -1.561 H2  YIU 30 
YIU H3  H3  H 0 1 N N N N N N 3.111  26.196 34.547 8.038  -0.965 -1.844 H3  YIU 31 
YIU H4  H4  H 0 1 N N N N N N 3.836  24.554 34.613 7.269  -0.151 -3.242 H4  YIU 32 
YIU H5  H5  H 0 1 N N N N N N 5.688  25.384 33.537 5.830  -1.926 -1.812 H5  YIU 33 
YIU H6  H6  H 0 1 N N N N N N 4.892  26.981 33.328 5.060  -0.380 -2.300 H6  YIU 34 
YIU H7  H7  H 0 1 N N N N N N 4.736  26.033 27.062 1.898  0.557  -0.019 H7  YIU 35 
YIU H8  H8  H 0 1 N N N N N N 6.642  25.713 25.685 -2.749 -1.011 0.091  H8  YIU 36 
YIU H9  H9  H 0 1 N N N N N N 7.318  24.293 21.695 -5.488 2.192  -0.672 H9  YIU 37 
YIU H10 H10 H 0 1 N N N N N N 5.464  25.662 20.836 -3.832 3.864  -0.104 H10 YIU 38 
YIU H11 H11 H 0 1 N N N N N N 3.611  29.852 25.474 -1.305 -1.282 2.167  H11 YIU 39 
YIU H12 H12 H 0 1 N N N N N N 3.219  30.673 27.756 0.102  -3.259 2.554  H12 YIU 40 
YIU H13 H13 H 0 1 N N N N N N 3.597  29.200 29.688 2.392  -3.342 1.662  H13 YIU 41 
YIU H14 H14 H 0 1 N N N N N N 2.935  24.473 30.808 5.661  1.758  -0.276 H14 YIU 42 
YIU H15 H15 H 0 1 N N N N N N 3.955  23.524 31.942 7.008  1.115  0.706  H15 YIU 43 
YIU H16 H16 H 0 1 N N N N N N 1.918  25.733 32.612 8.387  1.228  -1.113 H16 YIU 44 
YIU H17 H17 H 0 1 N N N N N N 2.006  24.067 33.278 7.040  1.871  -2.095 H17 YIU 45 
YIU H18 H18 H 0 1 N N N N N N 4.857  25.766 29.322 3.953  -2.293 -0.059 H18 YIU 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 
YIU C16 C15 DOUB Y N 1  
YIU C16 C17 SING Y N 2  
YIU C15 C13 SING Y N 3  
YIU N6  C17 DOUB Y N 4  
YIU N6  O2  SING Y N 5  
YIU C17 C11 SING Y N 6  
YIU N5  C14 DOUB Y N 7  
YIU N5  N4  SING Y N 8  
YIU C13 C14 SING N N 9  
YIU C13 C12 DOUB Y N 10 
YIU O2  C10 SING Y N 11 
YIU C11 C12 SING Y N 12 
YIU C11 C10 DOUB Y N 13 
YIU C14 N2  SING Y N 14 
YIU N4  N3  SING Y N 15 
YIU C10 C9  SING N N 16 
YIU N3  N2  DOUB Y N 17 
YIU C9  C18 DOUB Y N 18 
YIU C9  C8  SING Y N 19 
YIU C18 C19 SING Y N 20 
YIU C8  C7  DOUB Y N 21 
YIU C19 C20 DOUB Y N 22 
YIU C7  C20 SING Y N 23 
YIU C7  N1  SING N N 24 
YIU N1  C1  SING N N 25 
YIU C1  O1  DOUB N N 26 
YIU C1  C2  SING N N 27 
YIU C2  C3  SING N N 28 
YIU C2  C6  SING N N 29 
YIU C3  C4  SING N N 30 
YIU C4  C5  SING N N 31 
YIU C6  C5  SING N N 32 
YIU C2  H1  SING N N 33 
YIU N4  H2  SING N N 34 
YIU C5  H3  SING N N 35 
YIU C5  H4  SING N N 36 
YIU C6  H5  SING N N 37 
YIU C6  H6  SING N N 38 
YIU C8  H7  SING N N 39 
YIU C12 H8  SING N N 40 
YIU C15 H9  SING N N 41 
YIU C16 H10 SING N N 42 
YIU C18 H11 SING N N 43 
YIU C19 H12 SING N N 44 
YIU C20 H13 SING N N 45 
YIU C3  H14 SING N N 46 
YIU C3  H15 SING N N 47 
YIU C4  H16 SING N N 48 
YIU C4  H17 SING N N 49 
YIU N1  H18 SING N N 50 
# 
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 
YIU SMILES           ACDLabs              12.01 "O=C(Nc1cccc(c1)c1onc2ccc(cc12)c1n[NH]nn1)C1CCCC1"                                                                                                           
YIU InChI            InChI                1.06  "InChI=1S/C20H18N6O2/c27-20(12-4-1-2-5-12)21-15-7-3-6-13(10-15)18-16-11-14(19-22-25-26-23-19)8-9-17(16)24-28-18/h3,6-12H,1-2,4-5H2,(H,21,27)(H,22,23,25,26)" 
YIU InChIKey         InChI                1.06  OFSLXIACVHOLTC-UHFFFAOYSA-N                                                                                                                                  
YIU SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cccc(c1)c2onc3ccc(cc23)c4n[nH]nn4)C5CCCC5"                                                                                                           
YIU SMILES           CACTVS               3.385 "O=C(Nc1cccc(c1)c2onc3ccc(cc23)c4n[nH]nn4)C5CCCC5"                                                                                                           
YIU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)C2CCCC2)c3c4cc(ccc4no3)c5n[nH]nn5"                                                                                                         
YIU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)C2CCCC2)c3c4cc(ccc4no3)c5n[nH]nn5"                                                                                                         
# 
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 
YIU "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide"     
YIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[5-(2~{H}-1,2,3,4-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]cyclopentanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YIU "Create component" 2023-12-04 RCSB 
YIU "Initial release"  2024-12-11 RCSB 
# 
