data_PKJ
# 
_chem_comp.id                                    PKJ 
_chem_comp.name                                  "N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-20 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        424.496 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PKJ 
_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        4PK5 
_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 
PKJ C24 C1  C 0 1 Y N N -29.883 49.845 18.324 -4.022 2.254  0.959  C24 PKJ 1  
PKJ C28 C2  C 0 1 Y N N -28.387 48.094 18.933 -3.075 1.718  -1.196 C28 PKJ 2  
PKJ C25 C3  C 0 1 Y N N -30.947 49.065 18.742 -3.422 3.495  0.906  C25 PKJ 3  
PKJ C27 C4  C 0 1 Y N N -29.439 47.314 19.355 -2.481 2.962  -1.237 C27 PKJ 4  
PKJ C5  C5  C 0 1 Y N N -26.789 52.883 24.528 4.115  0.386  0.864  C5  PKJ 5  
PKJ C6  C6  C 0 1 Y N N -27.081 54.013 25.260 5.301  1.091  0.950  C6  PKJ 6  
PKJ C12 C7  C 0 1 Y N N -25.668 51.789 26.390 5.208  -1.298 -0.458 C12 PKJ 7  
PKJ C23 C8  C 0 1 Y N N -28.590 49.363 18.417 -3.852 1.355  -0.095 C23 PKJ 8  
PKJ C26 C9  C 0 1 Y N N -30.725 47.801 19.256 -2.653 3.849  -0.188 C26 PKJ 9  
PKJ C4  C10 C 0 1 Y N N -26.105 51.818 25.090 4.065  -0.809 0.161  C4  PKJ 10 
PKJ C7  C11 C 0 1 Y N N -26.641 53.969 26.560 6.443  0.606  0.335  C7  PKJ 11 
PKJ C11 C12 C 0 1 Y N N -25.963 52.912 27.107 6.397  -0.594 -0.372 C11 PKJ 12 
PKJ C18 C13 C 0 1 Y N N -25.261 50.995 18.238 -4.438 -2.299 0.064  C18 PKJ 13 
PKJ C15 C14 C 0 1 Y N N -25.830 49.979 20.002 -2.406 -1.526 0.042  C15 PKJ 14 
PKJ C20 C15 C 0 1 Y N N -27.249 50.729 16.828 -5.823 -0.100 -0.057 C20 PKJ 15 
PKJ C21 C16 C 0 1 Y N N -27.406 50.139 18.014 -4.492 0.023  -0.045 C21 PKJ 16 
PKJ C2  C17 C 0 1 N N N -25.917 50.749 23.013 1.689  -0.861 0.036  C2  PKJ 17 
PKJ C9  C18 C 0 1 N N N -25.907 54.485 28.492 8.539  -0.009 -0.134 C9  PKJ 18 
PKJ C29 C19 C 0 1 N N N -31.856 46.955 19.705 -2.000 5.207  -0.239 C29 PKJ 19 
PKJ C13 C20 C 0 1 N N N -25.688 49.355 22.498 0.391  -1.628 0.064  C13 PKJ 20 
PKJ N17 N1  N 0 1 Y N N -24.211 51.111 19.015 -3.588 -3.291 0.116  N17 PKJ 21 
PKJ N16 N2  N 0 1 Y N N -24.592 50.449 20.152 -2.387 -2.832 0.103  N16 PKJ 22 
PKJ N22 N3  N 0 1 Y N N -26.284 50.313 18.773 -3.731 -1.129 0.014  N22 PKJ 23 
PKJ N3  N4  N 0 1 N N N -25.809 50.690 24.361 2.863  -1.522 0.075  N3  PKJ 24 
PKJ O1  O1  O 0 1 N N N -26.161 51.760 22.358 1.676  0.350  -0.020 O1  PKJ 25 
PKJ O8  O2  O 0 1 N N N -26.808 54.969 27.468 7.715  1.101  0.271  O8  PKJ 26 
PKJ O10 O3  O 0 1 N N N -25.608 53.086 28.416 7.638  -0.850 -0.879 O10 PKJ 27 
PKJ S19 S1  S 0 1 Y N N -25.688 51.510 16.659 -6.144 -1.841 0.025  S19 PKJ 28 
PKJ S14 S2  S 0 1 N N N -26.834 49.080 21.133 -0.999 -0.465 0.001  S14 PKJ 29 
PKJ H1  H1  H 0 1 N N N -30.063 50.832 17.924 -4.618 1.977  1.816  H1  PKJ 30 
PKJ H2  H2  H 0 1 N N N -27.381 47.708 19.006 -2.940 1.027  -2.015 H2  PKJ 31 
PKJ H3  H3  H 0 1 N N N -31.955 49.445 18.666 -3.552 4.192  1.721  H3  PKJ 32 
PKJ H4  H4  H 0 1 N N N -29.259 46.329 19.760 -1.879 3.245  -2.088 H4  PKJ 33 
PKJ H5  H5  H 0 1 N N N -27.100 52.827 23.495 3.227  0.764  1.349  H5  PKJ 34 
PKJ H6  H6  H 0 1 N N N -27.610 54.860 24.847 5.337  2.021  1.498  H6  PKJ 35 
PKJ H7  H7  H 0 1 N N N -25.136 50.949 26.810 5.170  -2.228 -1.005 H7  PKJ 36 
PKJ H8  H8  H 0 1 N N N -28.003 50.726 16.054 -6.551 0.696  -0.100 H8  PKJ 37 
PKJ H9  H9  H 0 1 N N N -24.962 55.042 28.408 9.356  0.333  -0.769 H9  PKJ 38 
PKJ H10 H10 H 0 1 N N N -26.364 54.685 29.472 8.926  -0.536 0.737  H10 PKJ 39 
PKJ H11 H11 H 0 1 N N N -32.215 46.344 18.863 -1.009 5.150  0.211  H11 PKJ 40 
PKJ H12 H12 H 0 1 N N N -31.520 46.296 20.519 -1.911 5.528  -1.277 H12 PKJ 41 
PKJ H13 H13 H 0 1 N N N -32.673 47.597 20.066 -2.609 5.923  0.312  H13 PKJ 42 
PKJ H14 H14 H 0 1 N N N -25.876 48.624 23.298 0.345  -2.296 -0.796 H14 PKJ 43 
PKJ H15 H15 H 0 1 N N N -24.652 49.252 22.144 0.334  -2.213 0.982  H15 PKJ 44 
PKJ H16 H16 H 0 1 N N N -25.521 49.847 24.816 2.875  -2.492 0.043  H16 PKJ 45 
# 
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 
PKJ S19 C20 SING Y N 1  
PKJ S19 C18 SING Y N 2  
PKJ C20 C21 DOUB Y N 3  
PKJ C21 C23 SING N N 4  
PKJ C21 N22 SING Y N 5  
PKJ C18 N22 SING Y N 6  
PKJ C18 N17 DOUB Y N 7  
PKJ C24 C23 DOUB Y N 8  
PKJ C24 C25 SING Y N 9  
PKJ C23 C28 SING Y N 10 
PKJ C25 C26 DOUB Y N 11 
PKJ N22 C15 SING Y N 12 
PKJ C28 C27 DOUB Y N 13 
PKJ N17 N16 SING Y N 14 
PKJ C26 C27 SING Y N 15 
PKJ C26 C29 SING N N 16 
PKJ C15 N16 DOUB Y N 17 
PKJ C15 S14 SING N N 18 
PKJ S14 C13 SING N N 19 
PKJ O1  C2  DOUB N N 20 
PKJ C13 C2  SING N N 21 
PKJ C2  N3  SING N N 22 
PKJ N3  C4  SING N N 23 
PKJ C5  C4  DOUB Y N 24 
PKJ C5  C6  SING Y N 25 
PKJ C4  C12 SING Y N 26 
PKJ C6  C7  DOUB Y N 27 
PKJ C12 C11 DOUB Y N 28 
PKJ C7  C11 SING Y N 29 
PKJ C7  O8  SING N N 30 
PKJ C11 O10 SING N N 31 
PKJ O8  C9  SING N N 32 
PKJ O10 C9  SING N N 33 
PKJ C24 H1  SING N N 34 
PKJ C28 H2  SING N N 35 
PKJ C25 H3  SING N N 36 
PKJ C27 H4  SING N N 37 
PKJ C5  H5  SING N N 38 
PKJ C6  H6  SING N N 39 
PKJ C12 H7  SING N N 40 
PKJ C20 H8  SING N N 41 
PKJ C9  H9  SING N N 42 
PKJ C9  H10 SING N N 43 
PKJ C29 H11 SING N N 44 
PKJ C29 H12 SING N N 45 
PKJ C29 H13 SING N N 46 
PKJ C13 H14 SING N N 47 
PKJ C13 H15 SING N N 48 
PKJ N3  H16 SING N N 49 
# 
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 
PKJ SMILES           ACDLabs              12.01 "O=C(Nc2ccc1OCOc1c2)CSc3nnc4scc(n34)c5ccc(cc5)C"                                                                                                  
PKJ InChI            InChI                1.03  "InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)" 
PKJ InChIKey         InChI                1.03  XYXNYQAJSYUYNZ-UHFFFAOYSA-N                                                                                                                       
PKJ SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23"                                                                                                  
PKJ SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23"                                                                                                  
PKJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O)Nc4ccc5c(c4)OCO5"                                                                                                
PKJ SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O)Nc4ccc5c(c4)OCO5"                                                                                                
# 
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 
PKJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide"   
PKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]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 
PKJ "Create component"  2014-05-20 RCSB 
PKJ "Initial release"   2014-09-03 RCSB 
PKJ "Modify descriptor" 2014-09-05 RCSB 
# 
