data_IL8
# 
_chem_comp.id                                    IL8 
_chem_comp.name                                  "~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-01 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        436.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IL8 
_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        8Q17 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IL8 C10 C1  C 0 1 N N N N N N -40.626 17.467 -16.503 8.278   2.793  0.414  C10 IL8 1  
IL8 C20 C2  C 0 1 N N N N N N -36.396 22.793 -9.761  -2.830  1.358  -0.262 C20 IL8 2  
IL8 C21 C3  C 0 1 Y N N N N N -36.361 24.096 -8.986  -4.261  0.896  -0.368 C21 IL8 3  
IL8 C22 C4  C 0 1 Y N N N N N -37.523 24.638 -8.441  -4.852  0.766  -1.612 C22 IL8 4  
IL8 C24 C5  C 0 1 Y N N N N N -36.242 26.441 -7.561  -6.889  0.046  -0.562 C24 IL8 5  
IL8 C11 C6  C 0 1 Y N N N N N -36.122 18.391 -14.338 4.020   0.229  0.002  C11 IL8 6  
IL8 C14 C7  C 0 1 Y N N N N N -35.548 20.091 -13.170 1.902   0.148  -0.110 C14 IL8 7  
IL8 C16 C8  C 0 1 N N N N N N -35.466 21.304 -12.354 0.495   -0.306 -0.214 C16 IL8 8  
IL8 C19 C9  C 0 1 N N N N N N -36.762 23.043 -11.138 -1.898  0.145  -0.302 C19 IL8 9  
IL8 C23 C10 C 0 1 Y N N N N N -37.457 25.817 -7.727  -6.161  0.343  -1.716 C23 IL8 10 
IL8 C01 C11 C 0 1 N N N N N N -37.666 13.141 -17.426 9.750   -2.604 0.048  C01 IL8 11 
IL8 O02 O1  O 0 1 N N N N N N -38.415 14.298 -17.229 9.447   -1.211 0.146  O02 IL8 12 
IL8 C03 C12 C 0 1 Y N N N N N -37.806 15.296 -16.504 8.134   -0.862 0.112  C03 IL8 13 
IL8 C04 C13 C 0 1 Y N N N N N -36.507 15.242 -16.047 7.159   -1.841 -0.008 C04 IL8 14 
IL8 C05 C14 C 0 1 Y N N N N N -35.956 16.275 -15.328 5.825   -1.490 -0.043 C05 IL8 15 
IL8 C06 C15 C 0 1 Y N N N N N -36.720 17.359 -15.009 5.455   -0.149 0.041  C06 IL8 16 
IL8 C07 C16 C 0 1 Y N N N N N -38.016 17.422 -15.479 6.433   0.836  0.163  C07 IL8 17 
IL8 C08 C17 C 0 1 Y N N N N N -38.569 16.378 -16.241 7.768   0.479  0.203  C08 IL8 18 
IL8 O09 O2  O 0 1 N N N N N N -39.878 16.310 -16.786 8.725   1.438  0.326  O09 IL8 19 
IL8 N12 N1  N 0 1 Y N N N N N -34.855 18.581 -14.545 3.536   1.444  0.067  N12 IL8 20 
IL8 O13 O3  O 0 1 Y N N N N N -34.501 19.661 -13.806 2.325   1.416  0.004  O13 IL8 21 
IL8 N15 N2  N 0 1 Y N N N N N -36.600 19.335 -13.501 2.974   -0.615 -0.112 N15 IL8 22 
IL8 O17 O4  O 0 1 N N N N N N -34.444 21.869 -12.198 0.245   -1.491 -0.312 O17 IL8 23 
IL8 N18 N3  N 0 1 N N N N N N -36.685 21.795 -11.834 -0.507  0.595  -0.199 N18 IL8 24 
IL8 C25 C18 C 0 1 Y N N N N N -35.077 25.914 -8.105  -6.285  0.174  0.689  C25 IL8 25 
IL8 C26 C19 C 0 1 Y N N N N N -35.126 24.726 -8.806  -4.975  0.598  0.779  C26 IL8 26 
IL8 C27 C20 C 0 1 N N N N N N -36.141 27.609 -6.642  -8.292  -0.407 -0.666 C27 IL8 27 
IL8 O28 O5  O 0 1 N N N N N N -35.237 27.574 -5.822  -8.776  -0.642 -1.756 O28 IL8 28 
IL8 N29 N4  N 0 1 N N N N N N -37.116 28.620 -6.524  -9.035  -0.560 0.448  N29 IL8 29 
IL8 C30 C21 C 0 1 N N N N N N -38.323 29.050 -7.240  -8.824  -0.273 1.880  C30 IL8 30 
IL8 C31 C22 C 0 1 N N N N N N -38.190 30.374 -6.549  -10.358 -0.196 1.984  C31 IL8 31 
IL8 C32 C23 C 0 1 N N N N N N -37.156 29.819 -5.642  -10.390 -1.077 0.725  C32 IL8 32 
IL8 H1  H1  H 0 1 N N N N N N -41.630 17.372 -16.942 7.635   2.907  1.287  H1  IL8 33 
IL8 H2  H2  H 0 1 N N N N N N -40.713 17.590 -15.413 9.140   3.454  0.509  H2  IL8 34 
IL8 H3  H3  H 0 1 N N N N N N -40.120 18.345 -16.932 7.720   3.050  -0.485 H3  IL8 35 
IL8 H4  H4  H 0 1 N N N N N N -37.135 22.118 -9.305  -2.600  2.021  -1.096 H4  IL8 36 
IL8 H5  H5  H 0 1 N N N N N N -35.402 22.324 -9.728  -2.690  1.893  0.677  H5  IL8 37 
IL8 H6  H6  H 0 1 N N N N N N -38.471 24.138 -8.577  -4.288  0.996  -2.503 H6  IL8 38 
IL8 H7  H7  H 0 1 N N N N N N -36.066 23.767 -11.587 -2.128  -0.518 0.531  H7  IL8 39 
IL8 H8  H8  H 0 1 N N N N N N -37.787 23.439 -11.189 -2.039  -0.390 -1.242 H8  IL8 40 
IL8 H9  H9  H 0 1 N N N N N N -38.352 26.247 -7.302  -6.622  0.242  -2.687 H9  IL8 41 
IL8 H10 H10 H 0 1 N N N N N N -38.252 12.420 -18.015 10.830  -2.745 0.088  H10 IL8 42 
IL8 H11 H11 H 0 1 N N N N N N -36.742 13.391 -17.967 9.283   -3.137 0.877  H11 IL8 43 
IL8 H12 H12 H 0 1 N N N N N N -37.412 12.698 -16.452 9.368   -2.994 -0.896 H12 IL8 44 
IL8 H13 H13 H 0 1 N N N N N N -35.909 14.368 -16.259 7.445   -2.881 -0.074 H13 IL8 45 
IL8 H14 H14 H 0 1 N N N N N N -34.923 16.229 -15.017 5.068   -2.255 -0.137 H14 IL8 46 
IL8 H15 H15 H 0 1 N N N N N N -38.618 18.291 -15.257 6.148   1.875  0.229  H15 IL8 47 
IL8 H16 H16 H 0 1 N N N N N N -37.518 21.255 -11.956 -0.308  1.541  -0.121 H16 IL8 48 
IL8 H17 H17 H 0 1 N N N N N N -34.137 26.432 -7.980  -6.841  -0.058 1.585  H17 IL8 49 
IL8 H18 H18 H 0 1 N N N N N N -34.224 24.290 -9.209  -4.506  0.698  1.747  H18 IL8 50 
IL8 H19 H19 H 0 1 N N N N N N -39.233 28.488 -6.982  -8.387  -1.105 2.432  H19 IL8 51 
IL8 H20 H20 H 0 1 N N N N N N -38.216 29.092 -8.334  -8.322  0.676  2.071  H20 IL8 52 
IL8 H21 H21 H 0 1 N N N N N N -37.825 31.182 -7.200  -10.762 -0.681 2.872  H21 IL8 53 
IL8 H22 H22 H 0 1 N N N N N N -39.105 30.702 -6.034  -10.759 0.805  1.824  H22 IL8 54 
IL8 H23 H23 H 0 1 N N N N N N -36.219 30.395 -5.608  -11.136 -0.767 -0.007 H23 IL8 55 
IL8 H24 H24 H 0 1 N N N N N N -37.503 29.623 -4.617  -10.418 -2.145 0.937  H24 IL8 56 
# 
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 
IL8 C01 O02 SING N N 1  
IL8 O02 C03 SING N N 2  
IL8 O09 C10 SING N N 3  
IL8 O09 C08 SING N N 4  
IL8 C03 C08 DOUB Y N 5  
IL8 C03 C04 SING Y N 6  
IL8 C08 C07 SING Y N 7  
IL8 C04 C05 DOUB Y N 8  
IL8 C07 C06 DOUB Y N 9  
IL8 C05 C06 SING Y N 10 
IL8 C06 C11 SING N N 11 
IL8 N12 C11 DOUB Y N 12 
IL8 N12 O13 SING Y N 13 
IL8 C11 N15 SING Y N 14 
IL8 O13 C14 SING Y N 15 
IL8 N15 C14 DOUB Y N 16 
IL8 C14 C16 SING N N 17 
IL8 C16 O17 DOUB N N 18 
IL8 C16 N18 SING N N 19 
IL8 N18 C19 SING N N 20 
IL8 C19 C20 SING N N 21 
IL8 C20 C21 SING N N 22 
IL8 C21 C26 DOUB Y N 23 
IL8 C21 C22 SING Y N 24 
IL8 C26 C25 SING Y N 25 
IL8 C22 C23 DOUB Y N 26 
IL8 C25 C24 DOUB Y N 27 
IL8 C23 C24 SING Y N 28 
IL8 C24 C27 SING N N 29 
IL8 C30 C31 SING N N 30 
IL8 C30 N29 SING N N 31 
IL8 C27 N29 SING N N 32 
IL8 C27 O28 DOUB N N 33 
IL8 C31 C32 SING N N 34 
IL8 N29 C32 SING N N 35 
IL8 C10 H1  SING N N 36 
IL8 C10 H2  SING N N 37 
IL8 C10 H3  SING N N 38 
IL8 C20 H4  SING N N 39 
IL8 C20 H5  SING N N 40 
IL8 C22 H6  SING N N 41 
IL8 C19 H7  SING N N 42 
IL8 C19 H8  SING N N 43 
IL8 C23 H9  SING N N 44 
IL8 C01 H10 SING N N 45 
IL8 C01 H11 SING N N 46 
IL8 C01 H12 SING N N 47 
IL8 C04 H13 SING N N 48 
IL8 C05 H14 SING N N 49 
IL8 C07 H15 SING N N 50 
IL8 N18 H16 SING N N 51 
IL8 C25 H17 SING N N 52 
IL8 C26 H18 SING N N 53 
IL8 C30 H19 SING N N 54 
IL8 C30 H20 SING N N 55 
IL8 C31 H21 SING N N 56 
IL8 C31 H22 SING N N 57 
IL8 C32 H23 SING N N 58 
IL8 C32 H24 SING N N 59 
# 
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 
IL8 InChI            InChI                1.06  "InChI=1S/C23H24N4O5/c1-30-18-9-8-17(14-19(18)31-2)20-25-22(32-26-20)21(28)24-11-10-15-4-6-16(7-5-15)23(29)27-12-3-13-27/h4-9,14H,3,10-13H2,1-2H3,(H,24,28)" 
IL8 InChIKey         InChI                1.06  GCZJCDQGYPXFCY-UHFFFAOYSA-N                                                                                                                                  
IL8 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4"                                                                                                       
IL8 SMILES           CACTVS               3.385 "COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4"                                                                                                       
IL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)c2nc(on2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4"                                                                                                       
IL8 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)c2nc(on2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           IL8 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IL8 "Create component" 2023-08-01 PDBE 
IL8 "Initial release"  2023-11-22 RCSB 
# 
