data_6JG
# 
_chem_comp.id                                    6JG 
_chem_comp.name                                  "N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-14 
_chem_comp.pdbx_modified_date                    2016-07-15 
_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                        361.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6JG 
_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        5J4Y 
_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.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 
6JG C4  C1  C 0 1 Y N N -40.747 5.687  23.091 -2.210 0.276  -1.389 C4  6JG 1  
6JG C5  C2  C 0 1 Y N N -39.750 6.268  23.866 -1.572 -0.115 -0.220 C5  6JG 2  
6JG C6  C3  C 0 1 Y N N -39.044 5.501  24.784 -2.287 -0.761 0.778  C6  6JG 3  
6JG N1  N1  N 0 1 Y N N -38.793 11.798 23.621 3.807  0.855  0.112  N1  6JG 4  
6JG C7  C4  C 0 1 Y N N -39.338 4.155  24.928 -3.633 -1.015 0.610  C7  6JG 5  
6JG C8  C5  C 0 1 Y N N -38.710 8.178  22.714 0.152  1.430  0.034  C8  6JG 6  
6JG N2  N2  N 0 1 Y N N -40.314 13.541 27.118 5.894  -2.644 -0.026 N2  6JG 7  
6JG C9  C6  C 0 1 Y N N -38.180 7.350  21.726 -0.789 2.447  0.065  C9  6JG 8  
6JG C10 C7  C 0 1 Y N N -37.485 7.909  20.662 -0.383 3.765  0.154  C10 6JG 9  
6JG C11 C8  C 0 1 Y N N -37.334 9.279  20.570 0.964  4.079  0.213  C11 6JG 10 
6JG C12 C9  C 0 1 Y N N -37.850 10.106 21.556 1.914  3.079  0.183  C12 6JG 11 
6JG C13 C10 C 0 1 Y N N -38.532 9.572  22.658 1.516  1.744  0.099  C13 6JG 12 
6JG C14 C11 C 0 1 Y N N -38.985 10.511 23.699 2.528  0.669  0.067  C14 6JG 13 
6JG C15 C12 C 0 1 Y N N -39.295 12.447 24.750 4.598  -0.218 0.073  C15 6JG 14 
6JG O   O1  O 0 1 N N N -38.626 1.200  24.311 -6.006 -0.784 1.455  O   6JG 15 
6JG C1  C13 C 0 1 N N N -39.852 1.112  24.346 -6.442 -1.003 0.345  C1  6JG 16 
6JG C   C14 C 0 1 N N N -40.552 -0.212 24.455 -7.881 -1.412 0.168  C   6JG 17 
6JG N   N3  N 0 1 N N N -40.675 2.194  24.295 -5.639 -0.882 -0.731 N   6JG 18 
6JG C2  C15 C 0 1 Y N N -40.334 3.563  24.153 -4.272 -0.624 -0.559 C2  6JG 19 
6JG C3  C16 C 0 1 Y N N -41.034 4.340  23.233 -3.556 0.022  -1.559 C3  6JG 20 
6JG O1  O2  O 0 1 N N N -39.466 7.632  23.758 -0.246 0.136  -0.054 O1  6JG 21 
6JG S   S1  S 0 1 Y N N -39.808 9.958  25.148 2.166  -1.050 -0.037 S   6JG 22 
6JG C19 C17 C 0 1 Y N N -39.885 11.605 25.702 3.885  -1.424 -0.013 C19 6JG 23 
6JG C18 C18 C 0 1 Y N N -40.383 12.225 26.876 4.578  -2.628 -0.060 C18 6JG 24 
6JG C17 C19 C 0 1 Y N N -39.747 14.308 26.182 6.603  -1.531 0.056  C17 6JG 25 
6JG C16 C20 C 0 1 Y N N -39.237 13.822 24.992 6.009  -0.307 0.106  C16 6JG 26 
6JG H1  H1  H 0 1 N N N -41.297 6.285  22.379 -1.654 0.783  -2.164 H1  6JG 27 
6JG H2  H2  H 0 1 N N N -38.268 5.953  25.384 -1.789 -1.066 1.687  H2  6JG 28 
6JG H3  H3  H 0 1 N N N -38.792 3.560  25.645 -4.189 -1.519 1.387  H3  6JG 29 
6JG H4  H4  H 0 1 N N N -38.309 6.280  21.788 -1.842 2.210  0.020  H4  6JG 30 
6JG H5  H5  H 0 1 N N N -37.060 7.269  19.902 -1.120 4.554  0.178  H5  6JG 31 
6JG H6  H6  H 0 1 N N N -36.812 9.707  19.727 1.273  5.112  0.281  H6  6JG 32 
6JG H7  H7  H 0 1 N N N -37.725 11.176 21.474 2.963  3.329  0.228  H7  6JG 33 
6JG H8  H8  H 0 1 N N N -39.806 -1.020 24.494 -8.368 -1.457 1.142  H8  6JG 34 
6JG H9  H9  H 0 1 N N N -41.160 -0.231 25.371 -8.392 -0.683 -0.461 H9  6JG 35 
6JG H10 H10 H 0 1 N N N -41.203 -0.356 23.580 -7.925 -2.393 -0.306 H10 6JG 36 
6JG H11 H11 H 0 1 N N N -41.653 1.997  24.367 -6.007 -0.973 -1.624 H11 6JG 37 
6JG H12 H12 H 0 1 N N N -41.805 3.889  22.627 -4.053 0.326  -2.468 H12 6JG 38 
6JG H13 H13 H 0 1 N N N -40.847 11.597 27.622 4.032  -3.558 -0.127 H13 6JG 39 
6JG H14 H14 H 0 1 N N N -39.683 15.370 26.366 7.681  -1.594 0.081  H14 6JG 40 
6JG H15 H15 H 0 1 N N N -38.803 14.492 24.264 6.610  0.588  0.171  H15 6JG 41 
# 
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 
6JG C11 C10 DOUB Y N 1  
6JG C11 C12 SING Y N 2  
6JG C10 C9  SING Y N 3  
6JG C12 C13 DOUB Y N 4  
6JG C9  C8  DOUB Y N 5  
6JG C13 C8  SING Y N 6  
6JG C13 C14 SING N N 7  
6JG C8  O1  SING N N 8  
6JG C4  C3  DOUB Y N 9  
6JG C4  C5  SING Y N 10 
6JG C3  C2  SING Y N 11 
6JG N1  C14 DOUB Y N 12 
6JG N1  C15 SING Y N 13 
6JG C14 S   SING Y N 14 
6JG O1  C5  SING N N 15 
6JG C5  C6  DOUB Y N 16 
6JG C2  N   SING N N 17 
6JG C2  C7  DOUB Y N 18 
6JG N   C1  SING N N 19 
6JG O   C1  DOUB N N 20 
6JG C1  C   SING N N 21 
6JG C15 C16 DOUB Y N 22 
6JG C15 C19 SING Y N 23 
6JG C6  C7  SING Y N 24 
6JG C16 C17 SING Y N 25 
6JG S   C19 SING Y N 26 
6JG C19 C18 DOUB Y N 27 
6JG C17 N2  DOUB Y N 28 
6JG C18 N2  SING Y N 29 
6JG C4  H1  SING N N 30 
6JG C6  H2  SING N N 31 
6JG C7  H3  SING N N 32 
6JG C9  H4  SING N N 33 
6JG C10 H5  SING N N 34 
6JG C11 H6  SING N N 35 
6JG C12 H7  SING N N 36 
6JG C   H8  SING N N 37 
6JG C   H9  SING N N 38 
6JG C   H10 SING N N 39 
6JG N   H11 SING N N 40 
6JG C3  H12 SING N N 41 
6JG C18 H13 SING N N 42 
6JG C17 H14 SING N N 43 
6JG C16 H15 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 
6JG SMILES           ACDLabs              12.01 "c1cc(ccc1Oc2ccccc2c4nc3ccncc3s4)NC(=O)C"                                                                                     
6JG InChI            InChI                1.03  "InChI=1S/C20H15N3O2S/c1-13(24)22-14-6-8-15(9-7-14)25-18-5-3-2-4-16(18)20-23-17-10-11-21-12-19(17)26-20/h2-12H,1H3,(H,22,24)" 
6JG InChIKey         InChI                1.03  OPOGWEXFOKBMCJ-UHFFFAOYSA-N                                                                                                   
6JG SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)cc1"                                                                                     
6JG SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)cc1"                                                                                     
6JG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1ccc(cc1)Oc2ccccc2c3nc4ccncc4s3"                                                                                     
6JG SMILES           "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1ccc(cc1)Oc2ccccc2c3nc4ccncc4s3"                                                                                     
# 
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 
6JG "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide"     
6JG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6JG "Create component" 2016-04-14 RCSB 
6JG "Initial release"  2016-07-20 RCSB 
# 
