data_YIK
# 
_chem_comp.id                                    YIK 
_chem_comp.name                                  "N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 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                        346.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YIK 
_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        8V75 
_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 
YIK N1  N1  N 0 1 Y N N N N N 4.006  27.234 22.728 -1.629 -3.395 -1.409 N1  YIK 1  
YIK C2  C1  C 0 1 Y N N N N N 5.022  26.410 22.946 -2.280 -2.290 -1.125 C2  YIK 2  
YIK C3  C2  C 0 1 Y N N N N N 5.277  26.365 24.272 -1.350 -1.498 -0.292 C3  YIK 3  
YIK C4  C3  C 0 1 Y N N N N N 6.291  25.574 24.721 -1.752 -0.246 0.182  C4  YIK 4  
YIK N5  N2  N 0 1 Y N N N N N 9.575  23.014 25.540 -4.587 3.277  0.747  N5  YIK 5  
YIK C6  C4  C 0 1 Y N N N N N 6.777  24.888 22.494 -3.891 -0.533 -0.933 C6  YIK 6  
YIK C8  C5  C 0 1 Y N N N N N 4.135  27.558 26.137 1.032  -2.033 0.504  C8  YIK 7  
YIK C9  C6  C 0 1 Y N N N N N 3.757  28.881 26.392 1.613  -3.010 1.318  C9  YIK 8  
YIK C10 C7  C 0 1 Y N N N N N 3.488  29.320 27.687 2.793  -2.742 1.982  C10 YIK 9  
YIK C11 C8  C 0 1 Y N N N N N 3.586  28.441 28.764 3.404  -1.509 1.846  C11 YIK 10 
YIK C16 C9  C 0 1 N N N N N N 2.561  24.643 32.542 4.101  3.343  -1.812 C16 YIK 11 
YIK C17 C10 C 0 1 N N N N N N 3.808  25.238 33.184 5.392  2.645  -1.380 C17 YIK 12 
YIK C15 C11 C 0 1 N N N N N N 3.734  25.064 31.670 4.180  2.656  -0.447 C15 YIK 13 
YIK C14 C12 C 0 1 N N N N N N 3.526  26.299 30.774 3.424  1.364  -0.274 C14 YIK 14 
YIK O2  O1  O 0 1 N N N N N N 2.942  27.288 31.227 2.784  0.908  -1.198 O2  YIK 15 
YIK N2  N3  N 0 1 N N N N N N 4.048  26.162 29.523 3.458  0.716  0.907  N2  YIK 16 
YIK C12 C13 C 0 1 Y N N N N N 3.943  27.103 28.546 2.834  -0.530 1.040  C12 YIK 17 
YIK C13 C14 C 0 1 Y N N N N N 4.207  26.683 27.228 1.651  -0.787 0.368  C13 YIK 18 
YIK C7  C15 C 0 1 Y N N N N N 4.361  27.197 24.849 -0.224 -2.317 -0.212 C7  YIK 19 
YIK O1  O2  O 0 1 Y N N N N N 3.601  27.714 23.881 -0.521 -3.418 -0.921 O1  YIK 20 
YIK C1  C16 C 0 1 Y N N N N N 5.734  25.698 22.062 -3.551 -1.751 -1.417 C1  YIK 21 
YIK C5  C17 C 0 1 Y N N N N N 7.080  24.802 23.849 -3.010 0.225  -0.140 C5  YIK 22 
YIK C18 C18 C 0 1 Y N N N N N 8.109  23.997 24.272 -3.440 1.553  0.361  C18 YIK 23 
YIK N4  N4  N 0 1 Y N N N N N 8.558  23.886 25.525 -4.601 2.139  0.144  N4  YIK 24 
YIK N6  N5  N 0 1 Y N N N N N 9.748  22.568 24.285 -3.453 3.435  1.335  N6  YIK 25 
YIK N3  N6  N 0 1 Y N N N N N 8.843  23.185 23.502 -2.722 2.393  1.121  N3  YIK 26 
YIK H1  H1  H 0 1 N N N N N N 6.496  25.538 25.781 -1.087 0.346  0.792  H1  YIK 27 
YIK H2  H2  H 0 1 N N N N N N 10.109 22.744 26.341 -5.316 3.918  0.754  H2  YIK 28 
YIK H3  H3  H 0 1 N N N N N N 7.354  24.324 21.776 -4.867 -0.131 -1.164 H3  YIK 29 
YIK H4  H4  H 0 1 N N N N N N 3.672  29.575 25.569 1.139  -3.974 1.427  H4  YIK 30 
YIK H5  H5  H 0 1 N N N N N N 3.202  30.347 27.857 3.240  -3.498 2.610  H5  YIK 31 
YIK H6  H6  H 0 1 N N N N N N 3.387  28.791 29.766 4.326  -1.306 2.369  H6  YIK 32 
YIK H7  H7  H 0 1 N N N N N N 1.625  25.221 32.520 4.100  4.433  -1.827 H7  YIK 33 
YIK H8  H8  H 0 1 N N N N N N 2.330  23.576 32.675 3.503  2.862  -2.585 H8  YIK 34 
YIK H9  H9  H 0 1 N N N N N N 4.478  24.600 33.779 5.643  1.703  -1.869 H9  YIK 35 
YIK H10 H10 H 0 1 N N N N N N 3.773  26.245 33.625 6.240  3.275  -1.112 H10 YIK 36 
YIK H11 H11 H 0 1 N N N N N N 4.341  24.253 31.242 4.230  3.293  0.435  H11 YIK 37 
YIK H12 H12 H 0 1 N N N N N N 4.539  25.317 29.310 3.915  1.113  1.665  H12 YIK 38 
YIK H13 H13 H 0 1 N N N N N N 4.474  25.651 27.053 1.207  -0.027 -0.259 H13 YIK 39 
YIK H14 H14 H 0 1 N N N N N N 5.496  25.754 21.010 -4.249 -2.308 -2.024 H14 YIK 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 
YIK C1  C6  DOUB Y N 1  
YIK C1  C2  SING Y N 2  
YIK C6  C5  SING Y N 3  
YIK N1  C2  DOUB Y N 4  
YIK N1  O1  SING Y N 5  
YIK C2  C3  SING Y N 6  
YIK N3  C18 SING Y N 7  
YIK N3  N6  DOUB Y N 8  
YIK C5  C18 SING N N 9  
YIK C5  C4  DOUB Y N 10 
YIK O1  C7  SING Y N 11 
YIK C3  C4  SING Y N 12 
YIK C3  C7  DOUB Y N 13 
YIK C18 N4  DOUB Y N 14 
YIK N6  N5  SING Y N 15 
YIK C7  C8  SING N N 16 
YIK N4  N5  SING Y N 17 
YIK C8  C9  DOUB Y N 18 
YIK C8  C13 SING Y N 19 
YIK C9  C10 SING Y N 20 
YIK C13 C12 DOUB Y N 21 
YIK C10 C11 DOUB Y N 22 
YIK C12 C11 SING Y N 23 
YIK C12 N2  SING N N 24 
YIK N2  C14 SING N N 25 
YIK C14 O2  DOUB N N 26 
YIK C14 C15 SING N N 27 
YIK C15 C16 SING N N 28 
YIK C15 C17 SING N N 29 
YIK C16 C17 SING N N 30 
YIK C4  H1  SING N N 31 
YIK N5  H2  SING N N 32 
YIK C6  H3  SING N N 33 
YIK C9  H4  SING N N 34 
YIK C10 H5  SING N N 35 
YIK C11 H6  SING N N 36 
YIK C16 H7  SING N N 37 
YIK C16 H8  SING N N 38 
YIK C17 H9  SING N N 39 
YIK C17 H10 SING N N 40 
YIK C15 H11 SING N N 41 
YIK N2  H12 SING N N 42 
YIK C13 H13 SING N N 43 
YIK C1  H14 SING N N 44 
# 
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 
YIK SMILES           ACDLabs              12.01 "O=C(Nc1cccc(c1)c1onc2ccc(cc12)c1n[NH]nn1)C1CC1"                                                                                                     
YIK InChI            InChI                1.06  "InChI=1S/C18H14N6O2/c25-18(10-4-5-10)19-13-3-1-2-11(8-13)16-14-9-12(17-20-23-24-21-17)6-7-15(14)22-26-16/h1-3,6-10H,4-5H2,(H,19,25)(H,20,21,23,24)" 
YIK InChIKey         InChI                1.06  ZDYGRDMSDBGSHI-UHFFFAOYSA-N                                                                                                                          
YIK SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1cccc(c1)c2onc3ccc(cc23)c4n[nH]nn4)C5CC5"                                                                                                     
YIK SMILES           CACTVS               3.385 "O=C(Nc1cccc(c1)c2onc3ccc(cc23)c4n[nH]nn4)C5CC5"                                                                                                     
YIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)C2CC2)c3c4cc(ccc4no3)c5n[nH]nn5"                                                                                                   
YIK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)C2CC2)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 
YIK "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide"     
YIK "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]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YIK "Create component" 2023-12-04 RCSB 
YIK "Initial release"  2024-12-11 RCSB 
# 
